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

C45H59F4N5O5 — CID 157103459

IUPAC2-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
SMILESCC(C)(C)c1nc2cc(C(=O)O)ccc2n1CC1CCC(F)(F)CC1.COC(=O)C1CCN(C(=O)c2ccc3c(c2)nc(C(C)(C)C)n3CC2CCC(F)(F)CC2)CC1
InChIInChI=1S/C26H35F2N3O3.C19H24F2N2O2/c1-25(2,3)24-29-20-15-19(22(32)30-13-9-18(10-14-30)23(33)34-4)5-6-21(20)31(24)16-17-7-11-26(27,28)12-8-17;1-18(2,3)17-22-14-10-13(16(24)25)4-5-15(14)23(17)11-12-6-8-19(20,21)9-7-12/h5-6,15,17-18H,7-14,16H2,1-4H3;4-5,10,12H,6-9,11H2,1-3H3,(H,24,25)
InChIKeyAGALVLHSLYDSHK-UHFFFAOYSA-N
MW825.99 g/mol
LogP10.04
Rot. Bonds7

About 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

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 (PubChem CID 157103459) has the molecular formula C45H59F4N5O5 and a molecular weight of 825.99 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-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
PubChem CID157103459
Molecular FormulaC45H59F4N5O5
Molecular Weight825.99 g/mol
Exact Mass825.45
IUPAC Name2-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
SMILESCC(C)(C)c1nc2cc(C(=O)O)ccc2n1CC1CCC(F)(F)CC1.COC(=O)C1CCN(C(=O)c2ccc3c(c2)nc(C(C)(C)C)n3CC2CCC(F)(F)CC2)CC1
InChIInChI=1S/C26H35F2N3O3.C19H24F2N2O2/c1-25(2,3)24-29-20-15-19(22(32)30-13-9-18(10-14-30)23(33)34-4)5-6-21(20)31(24)16-17-7-11-26(27,28)12-8-17;1-18(2,3)17-22-14-10-13(16(24)25)4-5-15(14)23(17)11-12-6-8-19(20,21)9-7-12/h5-6,15,17-18H,7-14,16H2,1-4H3;4-5,10,12H,6-9,11H2,1-3H3,(H,24,25)
InChIKeyAGALVLHSLYDSHK-UHFFFAOYSA-N
XLogP10.04
TPSA119.55 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500825.99
LogP ≤ 510.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 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 with MolForge

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Related Compounds

2-(Benzoylamino)-1-(3-phenylpropyl)-1H-benzimidazole-5-carboxylic acid
CID 73755260
methyl 4-(6-(diisopentylcarbamoyl)-1-(3-(piperidin-1-yl)propyl)-1H-benzo[d]imidazol-2-ylamino)benzoate
CID 44432941
4-[Ethyl-[4-(3-methylbenzimidazole-5-carbonyl)piperidine-1-carbonyl]amino]benzoic acid
CID 146627023
4-[[3-[(1-Isopentylbenzimidazol-2-yl)methyl]-2-oxo-benzimidazol-1-yl]methyl]benzoic acid
CID 15956463
2-[[3-[(1-Isopentylbenzimidazol-2-yl)methyl]-2-oxo-benzimidazol-1-yl]methyl]benzoic acid
CID 15956475
2-[[3-[[1-(2-Dimethylaminoethyl)benzimidazol-2-yl]methyl]-2-oxo-benzimidazol-1-yl]methyl]benzoic acid
CID 15956503
3-[[3-[(1-Isopentylbenzimidazol-2-yl)methyl]-2-oxo-benzimidazol-1-yl]methyl]benzoic acid
CID 15956464
5-[[3-[(1-Isopentylbenzimidazol-2-yl)methyl]-2-oxo-benzimidazol-1-yl]methyl]benzene-1,3-dicarboxylic acid
CID 15956465
1-Cyclohexyl-2-methyl-1H-benzoimidazole-5-carboxylic acid
CID 744874
4'-[[2-n-Propyl-6-(1-methylbenzimidazol-2-yl)-benzimidazol-1-yl]methyl]biphenyl-2-carboxylic acid
CID 10051708
2-[4-[[2-(4-Acetylpiperazin-1-yl)-5-(2-oxopyrrolidin-1-yl)phenyl]methoxy]-2-fluoro-phenyl]-1-cyclohexyl-benzimidazole-5-carboxylic acid
CID 11308288
methyl 4-(6-(diisopentylcarbamoyl)-1-(3-(piperidin-1-yl)propyl)-1H-benzo[d]imidazol-2-yl)benzoate
CID 44432960

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)(C)c1nc2cc(C(=O)O)ccc2n1CC1CCC(F)(F)CC1.COC(=O)C1CCN(C(=O)c2ccc3c(c2)nc(C(C)(C)C)n3CC2CCC(F)(F)CC2)CC1.
What is the InChIKey of 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?
The InChIKey is AGALVLHSLYDSHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35F2N3O3.C19H24F2N2O2/c1-25(2,3)24-29-20-15-19(22(32)30-13-9-18(10-14-30)23(33)34-4)5-6-21(20)31(24)16-17-7-11-26(27,28)12-8-17;1-18(2,3)17-22-14-10-13(16(24)25)4-5-15(14)23(17)11-12-6-8-19(20,21)9-7-12/h5-6,15,17-18H,7-14,16H2,1-4H3;4-5,10,12H,6-9,11H2,1-3H3,(H,24,25).
What are the key properties of 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?
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 has a molecular weight of 825.99 g/mol, XLogP of 10.04, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 157103459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).