4-[3-[4-(cyclopropylcarbamoyl)-3-methylphenyl]-7-(3,3,3-trifluoropropylamino)benzimidazol-5-yl]-2-methylbenzoic acid;N-cyclopropyl-4-[3-[4-(cyclopropylcarbamoyl)-3-methylphenyl]-7-(3,3,3-trifluoropropylamino)benzimidazol-5-yl]-2-methylbenzamide

C61H59F6N9O5 — CID 157062696

IUPAC4-[3-[4-(cyclopropylcarbamoyl)-3-methylphenyl]-7-(3,3,3-trifluoropropylamino)benzimidazol-5-yl]-2-methylbenzoic acid;N-cyclopropyl-4-[3-[4-(cyclopropylcarbamoyl)-3-methylphenyl]-7-(3,3,3-trifluoropropylamino)benzimidazol-5-yl]-2-methylbenzamide
SMILESCc1cc(-c2cc(NCCC(F)(F)F)c3ncn(-c4ccc(C(=O)NC5CC5)c(C)c4)c3c2)ccc1C(=O)NC1CC1.Cc1cc(-c2cc(NCCC(F)(F)F)c3ncn(-c4ccc(C(=O)NC5CC5)c(C)c4)c3c2)ccc1C(=O)O
InChIInChI=1S/C32H32F3N5O2.C29H27F3N4O3/c1-18-13-20(3-9-25(18)30(41)38-22-4-5-22)21-15-27(36-12-11-32(33,34)35)29-28(16-21)40(17-37-29)24-8-10-26(19(2)14-24)31(42)39-23-6-7-23;1-16-11-18(3-7-23(16)28(38)39)19-13-24(33-10-9-29(30,31)32)26-25(14-19)36(15-34-26)21-6-8-22(17(2)12-21)27(37)35-20-4-5-20/h3,8-10,13-17,22-23,36H,4-7,11-12H2,1-2H3,(H,38,41)(H,39,42);3,6-8,11-15,20,33H,4-5,9-10H2,1-2H3,(H,35,37)(H,38,39)
InChIKeyABMXIUSXNABQQX-UHFFFAOYSA-N
MW1112.19 g/mol
LogP12.72
Rot. Bonds17

About 4-[3-[4-(cyclopropylcarbamoyl)-3-methylphenyl]-7-(3,3,3-trifluoropropylamino)benzimidazol-5-yl]-2-methylbenzoic acid;N-cyclopropyl-4-[3-[4-(cyclopropylcarbamoyl)-3-methylphenyl]-7-(3,3,3-trifluoropropylamino)benzimidazol-5-yl]-2-methylbenzamide

4-[3-[4-(cyclopropylcarbamoyl)-3-methylphenyl]-7-(3,3,3-trifluoropropylamino)benzimidazol-5-yl]-2-methylbenzoic acid;N-cyclopropyl-4-[3-[4-(cyclopropylcarbamoyl)-3-methylphenyl]-7-(3,3,3-trifluoropropylamino)benzimidazol-5-yl]-2-methylbenzamide (PubChem CID 157062696) has the molecular formula C61H59F6N9O5 and a molecular weight of 1112.19 g/mol. Its IUPAC name is 4-[3-[4-(cyclopropylcarbamoyl)-3-methylphenyl]-7-(3,3,3-trifluoropropylamino)benzimidazol-5-yl]-2-methylbenzoic acid;N-cyclopropyl-4-[3-[4-(cyclopropylcarbamoyl)-3-methylphenyl]-7-(3,3,3-trifluoropropylamino)benzimidazol-5-yl]-2-methylbenzamide.

Molecular Properties

Compound Name4-[3-[4-(cyclopropylcarbamoyl)-3-methylphenyl]-7-(3,3,3-trifluoropropylamino)benzimidazol-5-yl]-2-methylbenzoic acid;N-cyclopropyl-4-[3-[4-(cyclopropylcarbamoyl)-3-methylphenyl]-7-(3,3,3-trifluoropropylamino)benzimidazol-5-yl]-2-methylbenzamide
PubChem CID157062696
Molecular FormulaC61H59F6N9O5
Molecular Weight1112.19 g/mol
Exact Mass1111.45
IUPAC Name4-[3-[4-(cyclopropylcarbamoyl)-3-methylphenyl]-7-(3,3,3-trifluoropropylamino)benzimidazol-5-yl]-2-methylbenzoic acid;N-cyclopropyl-4-[3-[4-(cyclopropylcarbamoyl)-3-methylphenyl]-7-(3,3,3-trifluoropropylamino)benzimidazol-5-yl]-2-methylbenzamide
SMILESCc1cc(-c2cc(NCCC(F)(F)F)c3ncn(-c4ccc(C(=O)NC5CC5)c(C)c4)c3c2)ccc1C(=O)NC1CC1.Cc1cc(-c2cc(NCCC(F)(F)F)c3ncn(-c4ccc(C(=O)NC5CC5)c(C)c4)c3c2)ccc1C(=O)O
InChIInChI=1S/C32H32F3N5O2.C29H27F3N4O3/c1-18-13-20(3-9-25(18)30(41)38-22-4-5-22)21-15-27(36-12-11-32(33,34)35)29-28(16-21)40(17-37-29)24-8-10-26(19(2)14-24)31(42)39-23-6-7-23;1-16-11-18(3-7-23(16)28(38)39)19-13-24(33-10-9-29(30,31)32)26-25(14-19)36(15-34-26)21-6-8-22(17(2)12-21)27(37)35-20-4-5-20/h3,8-10,13-17,22-23,36H,4-7,11-12H2,1-2H3,(H,38,41)(H,39,42);3,6-8,11-15,20,33H,4-5,9-10H2,1-2H3,(H,35,37)(H,38,39)
InChIKeyABMXIUSXNABQQX-UHFFFAOYSA-N
XLogP12.72
TPSA184.30 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds17
Heavy Atoms81
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001112.19
LogP ≤ 512.72
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

Analyze 4-[3-[4-(cyclopropylcarbamoyl)-3-methylphenyl]-7-(3,3,3-trifluoropropylamino)benzimidazol-5-yl]-2-methylbenzoic acid;N-cyclopropyl-4-[3-[4-(cyclopropylcarbamoyl)-3-methylphenyl]-7-(3,3,3-trifluoropropylamino)benzimidazol-5-yl]-2-methylbenzamide with MolForge

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Related Compounds

4''-[2-Butyl-7-(3-cyclohexyl-ureido)-benzoimidazol-1-ylmethyl]-biphenyl-2-carboxylic acid
CID 9984310
2-[4-[[2-Ethyl-4-methyl-6-(2-phenylethylcarbamoyl)benzimidazol-1-yl]methyl]indol-1-yl]benzoic acid
CID 155511490
2-[4-[[2-Butyl-4-methyl-6-(2-phenylethylcarbamoyl)benzimidazol-1-yl]methyl]indol-1-yl]benzoic acid
CID 155515239
2-[4-[[6-(Benzylcarbamoyl)-2-butyl-4-methylbenzimidazol-1-yl]methyl]indol-1-yl]benzoic acid
CID 155515802
2-[4-[[4-Methyl-6-(2-phenylethylcarbamoyl)-2-propylbenzimidazol-1-yl]methyl]indol-1-yl]benzoic acid
CID 155519343
2-[4-[[2-Butyl-4-methyl-6-(3-phenylpropylcarbamoyl)benzimidazol-1-yl]methyl]indol-1-yl]benzoic acid
CID 155525241
2-[4-[[2-Ethyl-4-methyl-6-(3-phenylpropylcarbamoyl)benzimidazol-1-yl]methyl]indol-1-yl]benzoic acid
CID 155525343
2-[4-[[6-(Benzylcarbamoyl)-4-methyl-2-propylbenzimidazol-1-yl]methyl]indol-1-yl]benzoic acid
CID 155527903
2-[4-[[4-Methyl-6-(3-phenylpropylcarbamoyl)-2-propylbenzimidazol-1-yl]methyl]indol-1-yl]benzoic acid
CID 155531577
2-[4-[[6-(Benzylcarbamoyl)-2-ethyl-4-methylbenzimidazol-1-yl]methyl]indol-1-yl]benzoic acid
CID 155539700
N-cyclopropyl-4-[3-[4-(cyclopropylcarbamoyl)-3-methylphenyl]-7-(3,3,3-trifluoropropylamino)benzimidazol-5-yl]-2-methylbenzamide
CID 68386556
4-[3-[4-(cyclopropylcarbamoyl)-3-methylphenyl]-7-(3,3,3-trifluoropropylamino)benzimidazol-5-yl]-N,2-dimethylbenzamide
CID 68386700

Frequently Asked Questions

What is the IUPAC name of 4-[3-[4-(cyclopropylcarbamoyl)-3-methylphenyl]-7-(3,3,3-trifluoropropylamino)benzimidazol-5-yl]-2-methylbenzoic acid;N-cyclopropyl-4-[3-[4-(cyclopropylcarbamoyl)-3-methylphenyl]-7-(3,3,3-trifluoropropylamino)benzimidazol-5-yl]-2-methylbenzamide?
The IUPAC name of 4-[3-[4-(cyclopropylcarbamoyl)-3-methylphenyl]-7-(3,3,3-trifluoropropylamino)benzimidazol-5-yl]-2-methylbenzoic acid;N-cyclopropyl-4-[3-[4-(cyclopropylcarbamoyl)-3-methylphenyl]-7-(3,3,3-trifluoropropylamino)benzimidazol-5-yl]-2-methylbenzamide (CID 157062696) is 4-[3-[4-(cyclopropylcarbamoyl)-3-methylphenyl]-7-(3,3,3-trifluoropropylamino)benzimidazol-5-yl]-2-methylbenzoic acid;N-cyclopropyl-4-[3-[4-(cyclopropylcarbamoyl)-3-methylphenyl]-7-(3,3,3-trifluoropropylamino)benzimidazol-5-yl]-2-methylbenzamide.
What is the SMILES notation for 4-[3-[4-(cyclopropylcarbamoyl)-3-methylphenyl]-7-(3,3,3-trifluoropropylamino)benzimidazol-5-yl]-2-methylbenzoic acid;N-cyclopropyl-4-[3-[4-(cyclopropylcarbamoyl)-3-methylphenyl]-7-(3,3,3-trifluoropropylamino)benzimidazol-5-yl]-2-methylbenzamide?
The canonical SMILES for 4-[3-[4-(cyclopropylcarbamoyl)-3-methylphenyl]-7-(3,3,3-trifluoropropylamino)benzimidazol-5-yl]-2-methylbenzoic acid;N-cyclopropyl-4-[3-[4-(cyclopropylcarbamoyl)-3-methylphenyl]-7-(3,3,3-trifluoropropylamino)benzimidazol-5-yl]-2-methylbenzamide is Cc1cc(-c2cc(NCCC(F)(F)F)c3ncn(-c4ccc(C(=O)NC5CC5)c(C)c4)c3c2)ccc1C(=O)NC1CC1.Cc1cc(-c2cc(NCCC(F)(F)F)c3ncn(-c4ccc(C(=O)NC5CC5)c(C)c4)c3c2)ccc1C(=O)O.
What is the InChIKey of 4-[3-[4-(cyclopropylcarbamoyl)-3-methylphenyl]-7-(3,3,3-trifluoropropylamino)benzimidazol-5-yl]-2-methylbenzoic acid;N-cyclopropyl-4-[3-[4-(cyclopropylcarbamoyl)-3-methylphenyl]-7-(3,3,3-trifluoropropylamino)benzimidazol-5-yl]-2-methylbenzamide?
The InChIKey is ABMXIUSXNABQQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H32F3N5O2.C29H27F3N4O3/c1-18-13-20(3-9-25(18)30(41)38-22-4-5-22)21-15-27(36-12-11-32(33,34)35)29-28(16-21)40(17-37-29)24-8-10-26(19(2)14-24)31(42)39-23-6-7-23;1-16-11-18(3-7-23(16)28(38)39)19-13-24(33-10-9-29(30,31)32)26-25(14-19)36(15-34-26)21-6-8-22(17(2)12-21)27(37)35-20-4-5-20/h3,8-10,13-17,22-23,36H,4-7,11-12H2,1-2H3,(H,38,41)(H,39,42);3,6-8,11-15,20,33H,4-5,9-10H2,1-2H3,(H,35,37)(H,38,39).
What are the key properties of 4-[3-[4-(cyclopropylcarbamoyl)-3-methylphenyl]-7-(3,3,3-trifluoropropylamino)benzimidazol-5-yl]-2-methylbenzoic acid;N-cyclopropyl-4-[3-[4-(cyclopropylcarbamoyl)-3-methylphenyl]-7-(3,3,3-trifluoropropylamino)benzimidazol-5-yl]-2-methylbenzamide?
4-[3-[4-(cyclopropylcarbamoyl)-3-methylphenyl]-7-(3,3,3-trifluoropropylamino)benzimidazol-5-yl]-2-methylbenzoic acid;N-cyclopropyl-4-[3-[4-(cyclopropylcarbamoyl)-3-methylphenyl]-7-(3,3,3-trifluoropropylamino)benzimidazol-5-yl]-2-methylbenzamide has a molecular weight of 1112.19 g/mol, XLogP of 12.72, 17 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[4-(cyclopropylcarbamoyl)-3-methylphenyl]-7-(3,3,3-trifluoropropylamino)benzimidazol-5-yl]-2-methylbenzoic acid;N-cyclopropyl-4-[3-[4-(cyclopropylcarbamoyl)-3-methylphenyl]-7-(3,3,3-trifluoropropylamino)benzimidazol-5-yl]-2-methylbenzamide is sourced from PubChem (CID 157062696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).