3-[[4-[[3-(3,5-dichlorophenyl)-5-[1-methyl-5-(trifluoromethyl)benzimidazol-2-yl]pyrazol-1-yl]methyl]benzoyl]amino]propanoic acid;3-[[4-[[3-(3,5-dichlorophenyl)-5-[1-methyl-6-(trifluoromethyl)benzimidazol-2-yl]pyrazol-1-yl]methyl]benzoyl]amino]propanoic acid;3-[[4-[[3-(3,5-dichlorophenyl)-5-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]pyrazol-1-yl]methyl]benzoyl]amino]propanoic acid

C86H64Cl6F9N15O9 — CID 161014799

IUPAC3-[[4-[[3-(3,5-dichlorophenyl)-5-[1-methyl-5-(trifluoromethyl)benzimidazol-2-yl]pyrazol-1-yl]methyl]benzoyl]amino]propanoic acid;3-[[4-[[3-(3,5-dichlorophenyl)-5-[1-methyl-6-(trifluoromethyl)benzimidazol-2-yl]pyrazol-1-yl]methyl]benzoyl]amino]propanoic acid;3-[[4-[[3-(3,5-dichlorophenyl)-5-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]pyrazol-1-yl]methyl]benzoyl]amino]propanoic acid
SMILESCn1c(-c2cc(-c3cc(Cl)cc(Cl)c3)nn2Cc2ccc(C(=O)NCCC(=O)O)cc2)nc2cc(C(F)(F)F)ccc21.Cn1c(-c2cc(-c3cc(Cl)cc(Cl)c3)nn2Cc2ccc(C(=O)NCCC(=O)O)cc2)nc2ccc(C(F)(F)F)cc21.O=C(O)CCNC(=O)c1ccc(Cn2nc(-c3cc(Cl)cc(Cl)c3)cc2-c2nc3ccc(C(F)(F)F)cc3[nH]2)cc1
InChIInChI=1S/2C29H22Cl2F3N5O3.C28H20Cl2F3N5O3/c1-38-24-7-6-19(29(32,33)34)12-23(24)36-27(38)25-14-22(18-10-20(30)13-21(31)11-18)37-39(25)15-16-2-4-17(5-3-16)28(42)35-9-8-26(40)41;1-38-24-12-19(29(32,33)34)6-7-22(24)36-27(38)25-14-23(18-10-20(30)13-21(31)11-18)37-39(25)15-16-2-4-17(5-3-16)28(42)35-9-8-26(40)41;29-19-9-17(10-20(30)12-19)22-13-24(26-35-21-6-5-18(28(31,32)33)11-23(21)36-26)38(37-22)14-15-1-3-16(4-2-15)27(41)34-8-7-25(39)40/h2*2-7,10-14H,8-9,15H2,1H3,(H,35,42)(H,40,41);1-6,9-13H,7-8,14H2,(H,34,41)(H,35,36)(H,39,40)
InChIKeyTXOVONQEUKIMLB-UHFFFAOYSA-N
MW1835.25 g/mol
LogP20.04
Rot. Bonds24

About 3-[[4-[[3-(3,5-dichlorophenyl)-5-[1-methyl-5-(trifluoromethyl)benzimidazol-2-yl]pyrazol-1-yl]methyl]benzoyl]amino]propanoic acid;3-[[4-[[3-(3,5-dichlorophenyl)-5-[1-methyl-6-(trifluoromethyl)benzimidazol-2-yl]pyrazol-1-yl]methyl]benzoyl]amino]propanoic acid;3-[[4-[[3-(3,5-dichlorophenyl)-5-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]pyrazol-1-yl]methyl]benzoyl]amino]propanoic acid

3-[[4-[[3-(3,5-dichlorophenyl)-5-[1-methyl-5-(trifluoromethyl)benzimidazol-2-yl]pyrazol-1-yl]methyl]benzoyl]amino]propanoic acid;3-[[4-[[3-(3,5-dichlorophenyl)-5-[1-methyl-6-(trifluoromethyl)benzimidazol-2-yl]pyrazol-1-yl]methyl]benzoyl]amino]propanoic acid;3-[[4-[[3-(3,5-dichlorophenyl)-5-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]pyrazol-1-yl]methyl]benzoyl]amino]propanoic acid (PubChem CID 161014799) has the molecular formula C86H64Cl6F9N15O9 and a molecular weight of 1835.25 g/mol. Its IUPAC name is 3-[[4-[[3-(3,5-dichlorophenyl)-5-[1-methyl-5-(trifluoromethyl)benzimidazol-2-yl]pyrazol-1-yl]methyl]benzoyl]amino]propanoic acid;3-[[4-[[3-(3,5-dichlorophenyl)-5-[1-methyl-6-(trifluoromethyl)benzimidazol-2-yl]pyrazol-1-yl]methyl]benzoyl]amino]propanoic acid;3-[[4-[[3-(3,5-dichlorophenyl)-5-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]pyrazol-1-yl]methyl]benzoyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[[4-[[3-(3,5-dichlorophenyl)-5-[1-methyl-5-(trifluoromethyl)benzimidazol-2-yl]pyrazol-1-yl]methyl]benzoyl]amino]propanoic acid;3-[[4-[[3-(3,5-dichlorophenyl)-5-[1-methyl-6-(trifluoromethyl)benzimidazol-2-yl]pyrazol-1-yl]methyl]benzoyl]amino]propanoic acid;3-[[4-[[3-(3,5-dichlorophenyl)-5-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]pyrazol-1-yl]methyl]benzoyl]amino]propanoic acid
PubChem CID161014799
Molecular FormulaC86H64Cl6F9N15O9
Molecular Weight1835.25 g/mol
Exact Mass1831.30
IUPAC Name3-[[4-[[3-(3,5-dichlorophenyl)-5-[1-methyl-5-(trifluoromethyl)benzimidazol-2-yl]pyrazol-1-yl]methyl]benzoyl]amino]propanoic acid;3-[[4-[[3-(3,5-dichlorophenyl)-5-[1-methyl-6-(trifluoromethyl)benzimidazol-2-yl]pyrazol-1-yl]methyl]benzoyl]amino]propanoic acid;3-[[4-[[3-(3,5-dichlorophenyl)-5-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]pyrazol-1-yl]methyl]benzoyl]amino]propanoic acid
SMILESCn1c(-c2cc(-c3cc(Cl)cc(Cl)c3)nn2Cc2ccc(C(=O)NCCC(=O)O)cc2)nc2cc(C(F)(F)F)ccc21.Cn1c(-c2cc(-c3cc(Cl)cc(Cl)c3)nn2Cc2ccc(C(=O)NCCC(=O)O)cc2)nc2ccc(C(F)(F)F)cc21.O=C(O)CCNC(=O)c1ccc(Cn2nc(-c3cc(Cl)cc(Cl)c3)cc2-c2nc3ccc(C(F)(F)F)cc3[nH]2)cc1
InChIInChI=1S/2C29H22Cl2F3N5O3.C28H20Cl2F3N5O3/c1-38-24-7-6-19(29(32,33)34)12-23(24)36-27(38)25-14-22(18-10-20(30)13-21(31)11-18)37-39(25)15-16-2-4-17(5-3-16)28(42)35-9-8-26(40)41;1-38-24-12-19(29(32,33)34)6-7-22(24)36-27(38)25-14-23(18-10-20(30)13-21(31)11-18)37-39(25)15-16-2-4-17(5-3-16)28(42)35-9-8-26(40)41;29-19-9-17(10-20(30)12-19)22-13-24(26-35-21-6-5-18(28(31,32)33)11-23(21)36-26)38(37-22)14-15-1-3-16(4-2-15)27(41)34-8-7-25(39)40/h2*2-7,10-14H,8-9,15H2,1H3,(H,35,42)(H,40,41);1-6,9-13H,7-8,14H2,(H,34,41)(H,35,36)(H,39,40)
InChIKeyTXOVONQEUKIMLB-UHFFFAOYSA-N
XLogP20.04
TPSA316.98 Ų
H-Bond Donors7
H-Bond Acceptors17
Rotatable Bonds24
Heavy Atoms125
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001835.25
LogP ≤ 520.04
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1017

Analyze 3-[[4-[[3-(3,5-dichlorophenyl)-5-[1-methyl-5-(trifluoromethyl)benzimidazol-2-yl]pyrazol-1-yl]methyl]benzoyl]amino]propanoic acid;3-[[4-[[3-(3,5-dichlorophenyl)-5-[1-methyl-6-(trifluoromethyl)benzimidazol-2-yl]pyrazol-1-yl]methyl]benzoyl]amino]propanoic acid;3-[[4-[[3-(3,5-dichlorophenyl)-5-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]pyrazol-1-yl]methyl]benzoyl]amino]propanoic acid with MolForge

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Related Compounds

3-[[4-[[3-(3,5-dichlorophenyl)-5-[5-(trifluoromethyl)-2,3-dihydro-1H-benzimidazol-2-yl]pyrazol-1-yl]methyl]benzoyl]amino]propanoic acid
CID 143178148
(2S)-2-[[4-[[3-(3,5-dichlorophenyl)-5-[1-methyl-6-(trifluoromethoxy)benzimidazol-2-yl]pyrazol-1-yl]methyl]benzoyl]amino]propanoic acid
CID 154257380
3-[[4-[[3-(3,5-dichlorophenyl)-5-(4-ethylphenyl)pyrazol-1-yl]methyl]benzoyl]amino]propanoic acid
CID 58626801
3-[[4-[1-[3-[2-chloro-5-(trifluoromethyl)phenyl]-5-(7-methoxyquinolin-3-yl)pyrazol-1-yl]ethyl]benzoyl]amino]propanoic acid;3-[[4-[1-[3-(3,5-dichlorophenyl)-5-(6-methoxyquinolin-2-yl)pyrazol-1-yl]ethyl]benzoyl]amino]propanoic acid;3-[[4-[[3-(3,5-dichlorophenyl)-5-[6-(trifluoromethoxy)-1H-benzimidazol-2-yl]pyrazol-1-yl]methyl]benzoyl]amino]propanoic acid;3-[[4-[[3-(3,4-dichlorophenyl)-5-[7-(trifluoromethyl)quinolin-3-yl]pyrazol-1-yl]methyl]benzoyl]amino]propanoic acid
CID 161106392
3-[[4-[[3-(3-chloro-5-methylphenyl)-5-(4-methoxyphenyl)pyrazol-1-yl]methyl]benzoyl]amino]propanoic acid
CID 142930209
3-[[4-[1-[3-(3,5-dichlorophenyl)-5-[7-(trifluoromethyl)quinolin-3-yl]pyrazol-1-yl]ethyl]benzoyl]amino]propanoic acid
CID 11614281
N-(2-hydroxyethyl)-4-[4-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]phenyl]benzamide
CID 71731266
3-[[4-[[2-(4-chlorophenyl)imino-3-methyl-6-(trifluoromethyl)benzimidazol-1-yl]methyl]benzoyl]amino]propanoic acid
CID 11191800
2-[5-methyl-1-[(4-methylphenyl)methyl]pyrazol-3-yl]-6-(trifluoromethyl)-1H-benzimidazole
CID 135875995
3-[[4-[1-[3-(3,5-dichlorophenyl)-5-[6-(trifluoromethyl)-3H-indol-2-yl]pyrazol-1-yl]ethyl]benzoyl]amino]propanoic acid
CID 11606918
3-[[4-[(1S)-1-[3-(3,5-dichlorophenyl)-5-(1H-indol-2-yl)pyrazol-1-yl]ethyl]benzoyl]amino]propanoic acid
CID 135972943
2-(3,5-dichlorophenyl)-6-(trifluoromethyl)-1H-benzimidazole
CID 81455237

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[[3-(3,5-dichlorophenyl)-5-[1-methyl-5-(trifluoromethyl)benzimidazol-2-yl]pyrazol-1-yl]methyl]benzoyl]amino]propanoic acid;3-[[4-[[3-(3,5-dichlorophenyl)-5-[1-methyl-6-(trifluoromethyl)benzimidazol-2-yl]pyrazol-1-yl]methyl]benzoyl]amino]propanoic acid;3-[[4-[[3-(3,5-dichlorophenyl)-5-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]pyrazol-1-yl]methyl]benzoyl]amino]propanoic acid?
The IUPAC name of 3-[[4-[[3-(3,5-dichlorophenyl)-5-[1-methyl-5-(trifluoromethyl)benzimidazol-2-yl]pyrazol-1-yl]methyl]benzoyl]amino]propanoic acid;3-[[4-[[3-(3,5-dichlorophenyl)-5-[1-methyl-6-(trifluoromethyl)benzimidazol-2-yl]pyrazol-1-yl]methyl]benzoyl]amino]propanoic acid;3-[[4-[[3-(3,5-dichlorophenyl)-5-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]pyrazol-1-yl]methyl]benzoyl]amino]propanoic acid (CID 161014799) is 3-[[4-[[3-(3,5-dichlorophenyl)-5-[1-methyl-5-(trifluoromethyl)benzimidazol-2-yl]pyrazol-1-yl]methyl]benzoyl]amino]propanoic acid;3-[[4-[[3-(3,5-dichlorophenyl)-5-[1-methyl-6-(trifluoromethyl)benzimidazol-2-yl]pyrazol-1-yl]methyl]benzoyl]amino]propanoic acid;3-[[4-[[3-(3,5-dichlorophenyl)-5-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]pyrazol-1-yl]methyl]benzoyl]amino]propanoic acid.
What is the SMILES notation for 3-[[4-[[3-(3,5-dichlorophenyl)-5-[1-methyl-5-(trifluoromethyl)benzimidazol-2-yl]pyrazol-1-yl]methyl]benzoyl]amino]propanoic acid;3-[[4-[[3-(3,5-dichlorophenyl)-5-[1-methyl-6-(trifluoromethyl)benzimidazol-2-yl]pyrazol-1-yl]methyl]benzoyl]amino]propanoic acid;3-[[4-[[3-(3,5-dichlorophenyl)-5-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]pyrazol-1-yl]methyl]benzoyl]amino]propanoic acid?
The canonical SMILES for 3-[[4-[[3-(3,5-dichlorophenyl)-5-[1-methyl-5-(trifluoromethyl)benzimidazol-2-yl]pyrazol-1-yl]methyl]benzoyl]amino]propanoic acid;3-[[4-[[3-(3,5-dichlorophenyl)-5-[1-methyl-6-(trifluoromethyl)benzimidazol-2-yl]pyrazol-1-yl]methyl]benzoyl]amino]propanoic acid;3-[[4-[[3-(3,5-dichlorophenyl)-5-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]pyrazol-1-yl]methyl]benzoyl]amino]propanoic acid is Cn1c(-c2cc(-c3cc(Cl)cc(Cl)c3)nn2Cc2ccc(C(=O)NCCC(=O)O)cc2)nc2cc(C(F)(F)F)ccc21.Cn1c(-c2cc(-c3cc(Cl)cc(Cl)c3)nn2Cc2ccc(C(=O)NCCC(=O)O)cc2)nc2ccc(C(F)(F)F)cc21.O=C(O)CCNC(=O)c1ccc(Cn2nc(-c3cc(Cl)cc(Cl)c3)cc2-c2nc3ccc(C(F)(F)F)cc3[nH]2)cc1.
What is the InChIKey of 3-[[4-[[3-(3,5-dichlorophenyl)-5-[1-methyl-5-(trifluoromethyl)benzimidazol-2-yl]pyrazol-1-yl]methyl]benzoyl]amino]propanoic acid;3-[[4-[[3-(3,5-dichlorophenyl)-5-[1-methyl-6-(trifluoromethyl)benzimidazol-2-yl]pyrazol-1-yl]methyl]benzoyl]amino]propanoic acid;3-[[4-[[3-(3,5-dichlorophenyl)-5-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]pyrazol-1-yl]methyl]benzoyl]amino]propanoic acid?
The InChIKey is TXOVONQEUKIMLB-UHFFFAOYSA-N. The full InChI is InChI=1S/2C29H22Cl2F3N5O3.C28H20Cl2F3N5O3/c1-38-24-7-6-19(29(32,33)34)12-23(24)36-27(38)25-14-22(18-10-20(30)13-21(31)11-18)37-39(25)15-16-2-4-17(5-3-16)28(42)35-9-8-26(40)41;1-38-24-12-19(29(32,33)34)6-7-22(24)36-27(38)25-14-23(18-10-20(30)13-21(31)11-18)37-39(25)15-16-2-4-17(5-3-16)28(42)35-9-8-26(40)41;29-19-9-17(10-20(30)12-19)22-13-24(26-35-21-6-5-18(28(31,32)33)11-23(21)36-26)38(37-22)14-15-1-3-16(4-2-15)27(41)34-8-7-25(39)40/h2*2-7,10-14H,8-9,15H2,1H3,(H,35,42)(H,40,41);1-6,9-13H,7-8,14H2,(H,34,41)(H,35,36)(H,39,40).
What are the key properties of 3-[[4-[[3-(3,5-dichlorophenyl)-5-[1-methyl-5-(trifluoromethyl)benzimidazol-2-yl]pyrazol-1-yl]methyl]benzoyl]amino]propanoic acid;3-[[4-[[3-(3,5-dichlorophenyl)-5-[1-methyl-6-(trifluoromethyl)benzimidazol-2-yl]pyrazol-1-yl]methyl]benzoyl]amino]propanoic acid;3-[[4-[[3-(3,5-dichlorophenyl)-5-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]pyrazol-1-yl]methyl]benzoyl]amino]propanoic acid?
3-[[4-[[3-(3,5-dichlorophenyl)-5-[1-methyl-5-(trifluoromethyl)benzimidazol-2-yl]pyrazol-1-yl]methyl]benzoyl]amino]propanoic acid;3-[[4-[[3-(3,5-dichlorophenyl)-5-[1-methyl-6-(trifluoromethyl)benzimidazol-2-yl]pyrazol-1-yl]methyl]benzoyl]amino]propanoic acid;3-[[4-[[3-(3,5-dichlorophenyl)-5-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]pyrazol-1-yl]methyl]benzoyl]amino]propanoic acid has a molecular weight of 1835.25 g/mol, XLogP of 20.04, 24 rotatable bonds, 7 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[[3-(3,5-dichlorophenyl)-5-[1-methyl-5-(trifluoromethyl)benzimidazol-2-yl]pyrazol-1-yl]methyl]benzoyl]amino]propanoic acid;3-[[4-[[3-(3,5-dichlorophenyl)-5-[1-methyl-6-(trifluoromethyl)benzimidazol-2-yl]pyrazol-1-yl]methyl]benzoyl]amino]propanoic acid;3-[[4-[[3-(3,5-dichlorophenyl)-5-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]pyrazol-1-yl]methyl]benzoyl]amino]propanoic acid is sourced from PubChem (CID 161014799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).