(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

C77H73ClF9N11O10 — CID 159046021

IUPAC(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
SMILESC.C.COC(=O)CCCN.Cl.Nc1nc2cc(CO)ccc2n1-c1ccccc1.O=C(Nc1nc2cc(CN3CCCC3=O)ccc2n1-c1ccccc1)c1cccc(C(F)(F)F)c1.O=C(O)c1ccc2c(c1)nc(NC(=O)c1cccc(C(F)(F)F)c1)n2-c1ccccc1.O=C(O)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C26H21F3N4O2.C22H14F3N3O3.C14H13N3O.C8H5F3O2.C5H11NO2.2CH4.ClH/c27-26(28,29)19-7-4-6-18(15-19)24(35)31-25-30-21-14-17(16-32-13-5-10-23(32)34)11-12-22(21)33(25)20-8-2-1-3-9-20;23-22(24,25)15-6-4-5-13(11-15)19(29)27-21-26-17-12-14(20(30)31)9-10-18(17)28(21)16-7-2-1-3-8-16;15-14-16-12-8-10(9-18)6-7-13(12)17(14)11-4-2-1-3-5-11;9-8(10,11)6-3-1-2-5(4-6)7(12)13;1-8-5(7)3-2-4-6;;;/h1-4,6-9,11-12,14-15H,5,10,13,16H2,(H,30,31,35);1-12H,(H,30,31)(H,26,27,29);1-8,18H,9H2,(H2,15,16);1-4H,(H,12,13);2-4,6H2,1H3;2*1H4;1H
InChIKeyNRIVLIIPUCSCMW-UHFFFAOYSA-N
MW1518.93 g/mol
LogP16.51
Rot. Bonds15

About (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

(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 (PubChem CID 159046021) has the molecular formula C77H73ClF9N11O10 and a molecular weight of 1518.93 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID159046021
Molecular FormulaC77H73ClF9N11O10
Molecular Weight1518.93 g/mol
Exact Mass1517.51
IUPAC Name(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
SMILESC.C.COC(=O)CCCN.Cl.Nc1nc2cc(CO)ccc2n1-c1ccccc1.O=C(Nc1nc2cc(CN3CCCC3=O)ccc2n1-c1ccccc1)c1cccc(C(F)(F)F)c1.O=C(O)c1ccc2c(c1)nc(NC(=O)c1cccc(C(F)(F)F)c1)n2-c1ccccc1.O=C(O)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C26H21F3N4O2.C22H14F3N3O3.C14H13N3O.C8H5F3O2.C5H11NO2.2CH4.ClH/c27-26(28,29)19-7-4-6-18(15-19)24(35)31-25-30-21-14-17(16-32-13-5-10-23(32)34)11-12-22(21)33(25)20-8-2-1-3-9-20;23-22(24,25)15-6-4-5-13(11-15)19(29)27-21-26-17-12-14(20(30)31)9-10-18(17)28(21)16-7-2-1-3-8-16;15-14-16-12-8-10(9-18)6-7-13(12)17(14)11-4-2-1-3-5-11;9-8(10,11)6-3-1-2-5(4-6)7(12)13;1-8-5(7)3-2-4-6;;;/h1-4,6-9,11-12,14-15H,5,10,13,16H2,(H,30,31,35);1-12H,(H,30,31)(H,26,27,29);1-8,18H,9H2,(H2,15,16);1-4H,(H,12,13);2-4,6H2,1H3;2*1H4;1H
InChIKeyNRIVLIIPUCSCMW-UHFFFAOYSA-N
XLogP16.51
TPSA305.14 Ų
H-Bond Donors7
H-Bond Acceptors16
Rotatable Bonds15
Heavy Atoms108
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001518.93
LogP ≤ 516.51
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1016

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Related Compounds

N-[1-(3-aminophenyl)-5-ethylbenzimidazol-2-yl]-3-(trifluoromethyl)benzamide
CID 118118132
N-[1-(4-hydroxycyclohexyl)-5-[2-(2-oxopyrrolidin-1-yl)ethoxy]benzimidazol-2-yl]-3-(trifluoromethyl)benzamide;N-[1-(4-hydroxycyclohexyl)-5-(2-piperidin-1-ylethoxy)benzimidazol-2-yl]-3-(trifluoromethyl)benzamide;N-[7-hydroxy-1-(4-hydroxycyclohexyl)benzimidazol-2-yl]-3-(trifluoromethyl)benzamide;N-[1-phenyl-5-(piperidin-1-ylmethyl)benzimidazol-2-yl]-3-(trifluoromethyl)benzamide
CID 160647360
N-[5-(ethylcarbamoylamino)-1-[4-(hydroxymethyl)cyclohexyl]benzimidazol-2-yl]-3-(trifluoromethyl)benzamide;N-[1-(4-hydroxycyclohexyl)-5-[(2-oxopyrrolidin-1-yl)methyl]benzimidazol-2-yl]-3-nitrobenzamide;N-[1-[4-(hydroxymethyl)phenyl]-5-(propan-2-ylcarbamoylamino)benzimidazol-2-yl]-3-(trifluoromethyl)benzamide
CID 158856604
4-methyl-2-[2-[2-[2-[4-[[1-phenyl-2-[[3-(trifluoromethyl)benzoyl]amino]benzimidazol-5-yl]methyl]piperazin-1-yl]ethoxy]ethoxy]ethyl]benzenesulfonic acid
CID 138620601
2-[2-(2-oxoethoxy)ethoxy]ethyl 4-methylbenzenesulfonate;N-[1-phenyl-5-(piperazin-1-ylmethyl)benzimidazol-2-yl]-3-(trifluoromethyl)benzamide;2-[2-[2-[4-[[1-phenyl-2-[[3-(trifluoromethyl)benzoyl]amino]benzimidazol-5-yl]methyl]piperazin-1-yl]ethoxy]ethoxy]ethyl 4-methylbenzenesulfonate
CID 162187600
ethyl 4-[5-(piperidin-1-ylmethyl)-2-[[3-(trifluoromethyl)benzoyl]amino]benzimidazol-1-yl]cyclohexane-1-carboxylate
CID 138657003
methyl 2-[[4-[[3-[(2-oxopyrrolidin-1-yl)methyl]benzoyl]amino]benzoyl]amino]acetate
CID 37007748
N-[5-[[4-[[1-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxyethyl]piperidin-4-yl]methyl]piperazin-1-yl]methyl]-1-[4-(hydroxymethyl)phenyl]benzimidazol-2-yl]-3-(trifluoromethyl)benzamide
CID 138657144
ethane;2-methyl-5-[(4-methylpiperazin-1-yl)methyl]-1-phenylbenzimidazole;1-[3-(trifluoromethyl)phenyl]butan-1-one
CID 177054832
N-[1-[3-[[(E)-but-2-enoyl]amino]phenyl]-5-methylbenzimidazol-2-yl]-3-(trifluoromethyl)benzamide
CID 72699742
N-[2-[(4-tert-butylbenzoyl)amino]phenyl]-3-[(2-oxopyrrolidin-1-yl)methyl]benzamide
CID 55750325
3-(fluoromethyl)-N-[1-(3-fluorophenyl)-5-(piperidin-1-ylmethyl)benzimidazol-2-yl]benzamide
CID 70947971

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C.C.COC(=O)CCCN.Cl.Nc1nc2cc(CO)ccc2n1-c1ccccc1.O=C(Nc1nc2cc(CN3CCCC3=O)ccc2n1-c1ccccc1)c1cccc(C(F)(F)F)c1.O=C(O)c1ccc2c(c1)nc(NC(=O)c1cccc(C(F)(F)F)c1)n2-c1ccccc1.O=C(O)c1cccc(C(F)(F)F)c1.
What is the InChIKey of (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?
The InChIKey is NRIVLIIPUCSCMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21F3N4O2.C22H14F3N3O3.C14H13N3O.C8H5F3O2.C5H11NO2.2CH4.ClH/c27-26(28,29)19-7-4-6-18(15-19)24(35)31-25-30-21-14-17(16-32-13-5-10-23(32)34)11-12-22(21)33(25)20-8-2-1-3-9-20;23-22(24,25)15-6-4-5-13(11-15)19(29)27-21-26-17-12-14(20(30)31)9-10-18(17)28(21)16-7-2-1-3-8-16;15-14-16-12-8-10(9-18)6-7-13(12)17(14)11-4-2-1-3-5-11;9-8(10,11)6-3-1-2-5(4-6)7(12)13;1-8-5(7)3-2-4-6;;;/h1-4,6-9,11-12,14-15H,5,10,13,16H2,(H,30,31,35);1-12H,(H,30,31)(H,26,27,29);1-8,18H,9H2,(H2,15,16);1-4H,(H,12,13);2-4,6H2,1H3;2*1H4;1H.
What are the key properties of (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?
(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 has a molecular weight of 1518.93 g/mol, XLogP of 16.51, 15 rotatable bonds, 7 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 159046021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).