1-tert-butylbenzimidazole-5-carboxylic acid;(1-tert-butylbenzimidazol-5-yl)-(4-fluoropiperidin-1-yl)methanone;4-fluoropiperidine;methyl 3-amino-4-(tert-butylamino)benzoate;methyl 4-(tert-butylamino)-3-nitrobenzoate;methyl 1-tert-butylbenzimidazole-5-carboxylate;methyl 4-fluoro-3-nitrobenzoate;2-methylpropan-2-amine

C83H113F3N14O15 — CID 164963755

IUPAC1-tert-butylbenzimidazole-5-carboxylic acid;(1-tert-butylbenzimidazol-5-yl)-(4-fluoropiperidin-1-yl)methanone;4-fluoropiperidine;methyl 3-amino-4-(tert-butylamino)benzoate;methyl 4-(tert-butylamino)-3-nitrobenzoate;methyl 1-tert-butylbenzimidazole-5-carboxylate;methyl 4-fluoro-3-nitrobenzoate;2-methylpropan-2-amine
SMILESCC(C)(C)N.CC(C)(C)n1cnc2cc(C(=O)N3CCC(F)CC3)ccc21.CC(C)(C)n1cnc2cc(C(=O)O)ccc21.COC(=O)c1ccc(F)c([N+](=O)[O-])c1.COC(=O)c1ccc(NC(C)(C)C)c(N)c1.COC(=O)c1ccc(NC(C)(C)C)c([N+](=O)[O-])c1.COC(=O)c1ccc2c(c1)ncn2C(C)(C)C.FC1CCNCC1
InChIInChI=1S/C17H22FN3O.C13H16N2O2.C12H16N2O4.C12H14N2O2.C12H18N2O2.C8H6FNO4.C5H10FN.C4H11N/c1-17(2,3)21-11-19-14-10-12(4-5-15(14)21)16(22)20-8-6-13(18)7-9-20;1-13(2,3)15-8-14-10-7-9(12(16)17-4)5-6-11(10)15;1-12(2,3)13-9-6-5-8(11(15)18-4)7-10(9)14(16)17;1-12(2,3)14-7-13-9-6-8(11(15)16)4-5-10(9)14;1-12(2,3)14-10-6-5-8(7-9(10)13)11(15)16-4;1-14-8(11)5-2-3-6(9)7(4-5)10(12)13;6-5-1-3-7-4-2-5;1-4(2,3)5/h4-5,10-11,13H,6-9H2,1-3H3;5-8H,1-4H3;5-7,13H,1-4H3;4-7H,1-3H3,(H,15,16);5-7,14H,13H2,1-4H3;2-4H,1H3;5,7H,1-4H2;5H2,1-3H3
InChIKeyCENLIUGNNPFULL-UHFFFAOYSA-N
MW1603.89 g/mol
LogP16.26
Rot. Bonds10

About 1-tert-butylbenzimidazole-5-carboxylic acid;(1-tert-butylbenzimidazol-5-yl)-(4-fluoropiperidin-1-yl)methanone;4-fluoropiperidine;methyl 3-amino-4-(tert-butylamino)benzoate;methyl 4-(tert-butylamino)-3-nitrobenzoate;methyl 1-tert-butylbenzimidazole-5-carboxylate;methyl 4-fluoro-3-nitrobenzoate;2-methylpropan-2-amine

1-tert-butylbenzimidazole-5-carboxylic acid;(1-tert-butylbenzimidazol-5-yl)-(4-fluoropiperidin-1-yl)methanone;4-fluoropiperidine;methyl 3-amino-4-(tert-butylamino)benzoate;methyl 4-(tert-butylamino)-3-nitrobenzoate;methyl 1-tert-butylbenzimidazole-5-carboxylate;methyl 4-fluoro-3-nitrobenzoate;2-methylpropan-2-amine (PubChem CID 164963755) has the molecular formula C83H113F3N14O15 and a molecular weight of 1603.89 g/mol. Its IUPAC name is 1-tert-butylbenzimidazole-5-carboxylic acid;(1-tert-butylbenzimidazol-5-yl)-(4-fluoropiperidin-1-yl)methanone;4-fluoropiperidine;methyl 3-amino-4-(tert-butylamino)benzoate;methyl 4-(tert-butylamino)-3-nitrobenzoate;methyl 1-tert-butylbenzimidazole-5-carboxylate;methyl 4-fluoro-3-nitrobenzoate;2-methylpropan-2-amine.

Molecular Properties

Compound Name1-tert-butylbenzimidazole-5-carboxylic acid;(1-tert-butylbenzimidazol-5-yl)-(4-fluoropiperidin-1-yl)methanone;4-fluoropiperidine;methyl 3-amino-4-(tert-butylamino)benzoate;methyl 4-(tert-butylamino)-3-nitrobenzoate;methyl 1-tert-butylbenzimidazole-5-carboxylate;methyl 4-fluoro-3-nitrobenzoate;2-methylpropan-2-amine
PubChem CID164963755
Molecular FormulaC83H113F3N14O15
Molecular Weight1603.89 g/mol
Exact Mass1602.85
IUPAC Name1-tert-butylbenzimidazole-5-carboxylic acid;(1-tert-butylbenzimidazol-5-yl)-(4-fluoropiperidin-1-yl)methanone;4-fluoropiperidine;methyl 3-amino-4-(tert-butylamino)benzoate;methyl 4-(tert-butylamino)-3-nitrobenzoate;methyl 1-tert-butylbenzimidazole-5-carboxylate;methyl 4-fluoro-3-nitrobenzoate;2-methylpropan-2-amine
SMILESCC(C)(C)N.CC(C)(C)n1cnc2cc(C(=O)N3CCC(F)CC3)ccc21.CC(C)(C)n1cnc2cc(C(=O)O)ccc21.COC(=O)c1ccc(F)c([N+](=O)[O-])c1.COC(=O)c1ccc(NC(C)(C)C)c(N)c1.COC(=O)c1ccc(NC(C)(C)C)c([N+](=O)[O-])c1.COC(=O)c1ccc2c(c1)ncn2C(C)(C)C.FC1CCNCC1
InChIInChI=1S/C17H22FN3O.C13H16N2O2.C12H16N2O4.C12H14N2O2.C12H18N2O2.C8H6FNO4.C5H10FN.C4H11N/c1-17(2,3)21-11-19-14-10-12(4-5-15(14)21)16(22)20-8-6-13(18)7-9-20;1-13(2,3)15-8-14-10-7-9(12(16)17-4)5-6-11(10)15;1-12(2,3)13-9-6-5-8(11(15)18-4)7-10(9)14(16)17;1-12(2,3)14-7-13-9-6-8(11(15)16)4-5-10(9)14;1-12(2,3)14-10-6-5-8(7-9(10)13)11(15)16-4;1-14-8(11)5-2-3-6(9)7(4-5)10(12)13;6-5-1-3-7-4-2-5;1-4(2,3)5/h4-5,10-11,13H,6-9H2,1-3H3;5-8H,1-4H3;5-7,13H,1-4H3;4-7H,1-3H3,(H,15,16);5-7,14H,13H2,1-4H3;2-4H,1H3;5,7H,1-4H2;5H2,1-3H3
InChIKeyCENLIUGNNPFULL-UHFFFAOYSA-N
XLogP16.26
TPSA390.68 Ų
H-Bond Donors6
H-Bond Acceptors25
Rotatable Bonds10
Heavy Atoms115
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001603.89
LogP ≤ 516.26
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1025

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[7-methyl-1-[(3R)-1-prop-2-enoylazepan-3-yl]-5-(pyrrolidin-1-ylmethyl)benzimidazol-2-yl]benzamide;methyl 1-(1-prop-2-enoylpiperidin-3-yl)-2-[[3-(trifluoromethyl)benzoyl]amino]benzimidazole-5-carboxylate
CID 118223955
2-Tert-butyl-1-[(4,4-difluorocyclohexyl)methyl]benzimidazole-5-carboxylic acid;methyl 1-[2-tert-butyl-1-[(4,4-difluorocyclohexyl)methyl]benzimidazole-5-carbonyl]piperidine-4-carboxylate
CID 157103459
Ethyl 4-[2-amino-5-(piperidin-1-ylmethyl)benzimidazol-1-yl]cyclohexane-1-carboxylate;ethyl 4-[5-(piperidin-1-ylmethyl)-2-[[3-(trifluoromethyl)benzoyl]amino]benzimidazol-1-yl]cyclohexane-1-carboxylate;3-(trifluoromethyl)benzoic acid
CID 157322286
carbononitridic bromide;cobalt;N-cyclohexyl-4-fluoro-2-methylaniline;1,4-difluoro-2-nitrobenzene;ethane;ethyl 4-aminocyclohexane-1-carboxylate;ethyl 4-(2-amino-5-fluorobenzimidazol-1-yl)cyclohexane-1-carboxylate;ethyl 4-[5-fluoro-2-[[3-(trifluoromethyl)benzoyl]amino]benzimidazol-1-yl]cyclohexane-1-carboxylate;N-[5-fluoro-1-[4-(hydroxymethyl)cyclohexyl]benzimidazol-2-yl]-3-(trifluoromethyl)benzamide;methane;3-(trifluoromethyl)benzoic acid
CID 157366581
N-[1-(4-hydroxycyclohexyl)-5-(piperidin-1-ylmethyl)benzimidazol-2-yl]-3-nitrobenzamide;N-[1-[4-(hydroxymethyl)cyclohexyl]-5-(piperidin-1-ylmethyl)benzimidazol-2-yl]-3-(trifluoromethyl)benzamide;N-[1-[4-(hydroxymethyl)phenyl]-5-(piperidin-1-ylmethyl)benzimidazol-2-yl]-3-nitrobenzamide;N-[1-[4-[2-(methylamino)ethyl]cyclohexyl]-5-(piperidin-1-ylmethyl)benzimidazol-2-yl]-3-(trifluoromethyl)benzamide
CID 157377364
(2-amino-1-phenylbenzimidazol-5-yl)methanol;methyl 4-aminobutanoate;N-[5-[(2-oxopyrrolidin-1-yl)methyl]-1-phenylbenzimidazol-2-yl]-3-(trifluoromethyl)benzamide;1-phenyl-2-[[3-(trifluoromethyl)benzoyl]amino]benzimidazole-5-carboxylic acid;3-(trifluoromethyl)benzoic acid;hydrochloride
CID 157626155
cyclohexanamine;4-(cyclohexylamino)-3-nitrobenzaldehyde;[4-(cyclohexylamino)-3-nitrophenyl]methanol;N-cyclohexyl-2-nitro-4-(piperidin-1-ylmethyl)aniline;1-cyclohexyl-5-(piperidin-1-ylmethyl)benzimidazol-2-amine;N-[1-cyclohexyl-5-(piperidin-1-ylmethyl)benzimidazol-2-yl]-3-(tetrazol-1-yl)benzamide;(4-fluoro-3-nitrophenyl)methanol;methane;phosphanyl(tritio)phosphane;piperidine;propane;3-(trifluoromethyl)benzoic acid
CID 158251632
1-(4,4-Difluorocyclohexyl)benzimidazole-5-carboxylic acid;1-ethylbenzimidazole-5-carboxylic acid;1-[4-(trifluoromethyl)phenyl]benzimidazole-5-carboxylic acid;1-(3,3,3-trifluoropropyl)benzimidazole-5-carboxylic acid
CID 158313306
N-[5-formyl-1-[4-(hydroxymethyl)cyclohexyl]benzimidazol-2-yl]-3-(trifluoromethyl)benzamide;N-[1-[4-(hydroxymethyl)cyclohexyl]-5-(piperidin-1-ylmethyl)benzimidazol-2-yl]-3-(trifluoromethyl)benzamide;N-[5-(hydroxymethyl)-1-[4-(hydroxymethyl)cyclohexyl]benzimidazol-2-yl]-3-(trifluoromethyl)benzamide;methane;piperidine
CID 158325484
cyclohexanamine;4-(cyclohexylamino)-3-nitrobenzaldehyde;[4-(cyclohexylamino)-3-nitrophenyl]methanol;N-cyclohexyl-2-nitro-4-(piperidin-1-ylmethyl)aniline;1-cyclohexyl-5-(piperidin-1-ylmethyl)benzimidazol-2-amine;N-[1-cyclohexyl-5-(piperidin-1-ylmethyl)benzimidazol-2-yl]-3-(tetrazol-1-yl)benzamide;(4-fluoro-3-nitrophenyl)methanol;phosphanyl(tritio)phosphane;piperidine;3-(trifluoromethyl)benzoic acid
CID 158386413
(2-amino-1-phenylbenzimidazol-5-yl)methanol;N-(5-formyl-1-phenylbenzimidazol-2-yl)-3-(trifluoromethyl)benzamide;methyl 4-aminobutanoate;N-[5-[(2-oxopyrrolidin-1-yl)methyl]-1-phenylbenzimidazol-2-yl]-3-(trifluoromethyl)benzamide;3-(trifluoromethyl)benzoic acid;hydrochloride
CID 158865006
(2-amino-1-phenylbenzimidazol-5-yl)methanol;methane;methyl 4-aminobutanoate;N-[5-[(2-oxopyrrolidin-1-yl)methyl]-1-phenylbenzimidazol-2-yl]-3-(trifluoromethyl)benzamide;1-phenyl-2-[[3-(trifluoromethyl)benzoyl]amino]benzimidazole-5-carboxylic acid;3-(trifluoromethyl)benzoic acid;hydrochloride
CID 159046021

Frequently Asked Questions

What is the IUPAC name of 1-tert-butylbenzimidazole-5-carboxylic acid;(1-tert-butylbenzimidazol-5-yl)-(4-fluoropiperidin-1-yl)methanone;4-fluoropiperidine;methyl 3-amino-4-(tert-butylamino)benzoate;methyl 4-(tert-butylamino)-3-nitrobenzoate;methyl 1-tert-butylbenzimidazole-5-carboxylate;methyl 4-fluoro-3-nitrobenzoate;2-methylpropan-2-amine?
The IUPAC name of 1-tert-butylbenzimidazole-5-carboxylic acid;(1-tert-butylbenzimidazol-5-yl)-(4-fluoropiperidin-1-yl)methanone;4-fluoropiperidine;methyl 3-amino-4-(tert-butylamino)benzoate;methyl 4-(tert-butylamino)-3-nitrobenzoate;methyl 1-tert-butylbenzimidazole-5-carboxylate;methyl 4-fluoro-3-nitrobenzoate;2-methylpropan-2-amine (CID 164963755) is 1-tert-butylbenzimidazole-5-carboxylic acid;(1-tert-butylbenzimidazol-5-yl)-(4-fluoropiperidin-1-yl)methanone;4-fluoropiperidine;methyl 3-amino-4-(tert-butylamino)benzoate;methyl 4-(tert-butylamino)-3-nitrobenzoate;methyl 1-tert-butylbenzimidazole-5-carboxylate;methyl 4-fluoro-3-nitrobenzoate;2-methylpropan-2-amine.
What is the SMILES notation for 1-tert-butylbenzimidazole-5-carboxylic acid;(1-tert-butylbenzimidazol-5-yl)-(4-fluoropiperidin-1-yl)methanone;4-fluoropiperidine;methyl 3-amino-4-(tert-butylamino)benzoate;methyl 4-(tert-butylamino)-3-nitrobenzoate;methyl 1-tert-butylbenzimidazole-5-carboxylate;methyl 4-fluoro-3-nitrobenzoate;2-methylpropan-2-amine?
The canonical SMILES for 1-tert-butylbenzimidazole-5-carboxylic acid;(1-tert-butylbenzimidazol-5-yl)-(4-fluoropiperidin-1-yl)methanone;4-fluoropiperidine;methyl 3-amino-4-(tert-butylamino)benzoate;methyl 4-(tert-butylamino)-3-nitrobenzoate;methyl 1-tert-butylbenzimidazole-5-carboxylate;methyl 4-fluoro-3-nitrobenzoate;2-methylpropan-2-amine is CC(C)(C)N.CC(C)(C)n1cnc2cc(C(=O)N3CCC(F)CC3)ccc21.CC(C)(C)n1cnc2cc(C(=O)O)ccc21.COC(=O)c1ccc(F)c([N+](=O)[O-])c1.COC(=O)c1ccc(NC(C)(C)C)c(N)c1.COC(=O)c1ccc(NC(C)(C)C)c([N+](=O)[O-])c1.COC(=O)c1ccc2c(c1)ncn2C(C)(C)C.FC1CCNCC1.
What is the InChIKey of 1-tert-butylbenzimidazole-5-carboxylic acid;(1-tert-butylbenzimidazol-5-yl)-(4-fluoropiperidin-1-yl)methanone;4-fluoropiperidine;methyl 3-amino-4-(tert-butylamino)benzoate;methyl 4-(tert-butylamino)-3-nitrobenzoate;methyl 1-tert-butylbenzimidazole-5-carboxylate;methyl 4-fluoro-3-nitrobenzoate;2-methylpropan-2-amine?
The InChIKey is CENLIUGNNPFULL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22FN3O.C13H16N2O2.C12H16N2O4.C12H14N2O2.C12H18N2O2.C8H6FNO4.C5H10FN.C4H11N/c1-17(2,3)21-11-19-14-10-12(4-5-15(14)21)16(22)20-8-6-13(18)7-9-20;1-13(2,3)15-8-14-10-7-9(12(16)17-4)5-6-11(10)15;1-12(2,3)13-9-6-5-8(11(15)18-4)7-10(9)14(16)17;1-12(2,3)14-7-13-9-6-8(11(15)16)4-5-10(9)14;1-12(2,3)14-10-6-5-8(7-9(10)13)11(15)16-4;1-14-8(11)5-2-3-6(9)7(4-5)10(12)13;6-5-1-3-7-4-2-5;1-4(2,3)5/h4-5,10-11,13H,6-9H2,1-3H3;5-8H,1-4H3;5-7,13H,1-4H3;4-7H,1-3H3,(H,15,16);5-7,14H,13H2,1-4H3;2-4H,1H3;5,7H,1-4H2;5H2,1-3H3.
What are the key properties of 1-tert-butylbenzimidazole-5-carboxylic acid;(1-tert-butylbenzimidazol-5-yl)-(4-fluoropiperidin-1-yl)methanone;4-fluoropiperidine;methyl 3-amino-4-(tert-butylamino)benzoate;methyl 4-(tert-butylamino)-3-nitrobenzoate;methyl 1-tert-butylbenzimidazole-5-carboxylate;methyl 4-fluoro-3-nitrobenzoate;2-methylpropan-2-amine?
1-tert-butylbenzimidazole-5-carboxylic acid;(1-tert-butylbenzimidazol-5-yl)-(4-fluoropiperidin-1-yl)methanone;4-fluoropiperidine;methyl 3-amino-4-(tert-butylamino)benzoate;methyl 4-(tert-butylamino)-3-nitrobenzoate;methyl 1-tert-butylbenzimidazole-5-carboxylate;methyl 4-fluoro-3-nitrobenzoate;2-methylpropan-2-amine has a molecular weight of 1603.89 g/mol, XLogP of 16.26, 10 rotatable bonds, 6 hydrogen bond donors, and 25 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butylbenzimidazole-5-carboxylic acid;(1-tert-butylbenzimidazol-5-yl)-(4-fluoropiperidin-1-yl)methanone;4-fluoropiperidine;methyl 3-amino-4-(tert-butylamino)benzoate;methyl 4-(tert-butylamino)-3-nitrobenzoate;methyl 1-tert-butylbenzimidazole-5-carboxylate;methyl 4-fluoro-3-nitrobenzoate;2-methylpropan-2-amine is sourced from PubChem (CID 164963755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).