2-[4-[4-[6-[[1-phenyl-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]-1H-benzimidazol-2-yl]phenyl]cyclohexyl]acetic acid

C32H28F3N5O3 — CID 71812624

IUPAC2-[4-[4-[6-[[1-phenyl-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]-1H-benzimidazol-2-yl]phenyl]cyclohexyl]acetic acid
SMILESO=C(O)CC1CCC(c2ccc(-c3nc4ccc(NC(=O)c5cn(-c6ccccc6)nc5C(F)(F)F)cc4[nH]3)cc2)CC1
InChIInChI=1S/C32H28F3N5O3/c33-32(34,35)29-25(18-40(39-29)24-4-2-1-3-5-24)31(43)36-23-14-15-26-27(17-23)38-30(37-26)22-12-10-21(11-13-22)20-8-6-19(7-9-20)16-28(41)42/h1-5,10-15,17-20H,6-9,16H2,(H,36,43)(H,37,38)(H,41,42)
InChIKeyHVTKRWVZZRSTHI-UHFFFAOYSA-N
MW587.60 g/mol
LogP7.44
Rot. Bonds7

About 2-[4-[4-[6-[[1-phenyl-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]-1H-benzimidazol-2-yl]phenyl]cyclohexyl]acetic acid

2-[4-[4-[6-[[1-phenyl-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]-1H-benzimidazol-2-yl]phenyl]cyclohexyl]acetic acid (PubChem CID 71812624) has the molecular formula C32H28F3N5O3 and a molecular weight of 587.60 g/mol. Its IUPAC name is 2-[4-[4-[6-[[1-phenyl-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]-1H-benzimidazol-2-yl]phenyl]cyclohexyl]acetic acid.

Molecular Properties

Compound Name2-[4-[4-[6-[[1-phenyl-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]-1H-benzimidazol-2-yl]phenyl]cyclohexyl]acetic acid
PubChem CID71812624
Molecular FormulaC32H28F3N5O3
Molecular Weight587.60 g/mol
Exact Mass587.21
IUPAC Name2-[4-[4-[6-[[1-phenyl-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]-1H-benzimidazol-2-yl]phenyl]cyclohexyl]acetic acid
SMILESO=C(O)CC1CCC(c2ccc(-c3nc4ccc(NC(=O)c5cn(-c6ccccc6)nc5C(F)(F)F)cc4[nH]3)cc2)CC1
InChIInChI=1S/C32H28F3N5O3/c33-32(34,35)29-25(18-40(39-29)24-4-2-1-3-5-24)31(43)36-23-14-15-26-27(17-23)38-30(37-26)22-12-10-21(11-13-22)20-8-6-19(7-9-20)16-28(41)42/h1-5,10-15,17-20H,6-9,16H2,(H,36,43)(H,37,38)(H,41,42)
InChIKeyHVTKRWVZZRSTHI-UHFFFAOYSA-N
XLogP7.44
TPSA112.90 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500587.60
LogP ≤ 57.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-[6-[[1-phenyl-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]-1H-benzimidazol-2-yl]phenyl]cyclohexyl]acetic acid?
The IUPAC name of 2-[4-[4-[6-[[1-phenyl-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]-1H-benzimidazol-2-yl]phenyl]cyclohexyl]acetic acid (CID 71812624) is 2-[4-[4-[6-[[1-phenyl-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]-1H-benzimidazol-2-yl]phenyl]cyclohexyl]acetic acid.
What is the SMILES notation for 2-[4-[4-[6-[[1-phenyl-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]-1H-benzimidazol-2-yl]phenyl]cyclohexyl]acetic acid?
The canonical SMILES for 2-[4-[4-[6-[[1-phenyl-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]-1H-benzimidazol-2-yl]phenyl]cyclohexyl]acetic acid is O=C(O)CC1CCC(c2ccc(-c3nc4ccc(NC(=O)c5cn(-c6ccccc6)nc5C(F)(F)F)cc4[nH]3)cc2)CC1.
What is the InChIKey of 2-[4-[4-[6-[[1-phenyl-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]-1H-benzimidazol-2-yl]phenyl]cyclohexyl]acetic acid?
The InChIKey is HVTKRWVZZRSTHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H28F3N5O3/c33-32(34,35)29-25(18-40(39-29)24-4-2-1-3-5-24)31(43)36-23-14-15-26-27(17-23)38-30(37-26)22-12-10-21(11-13-22)20-8-6-19(7-9-20)16-28(41)42/h1-5,10-15,17-20H,6-9,16H2,(H,36,43)(H,37,38)(H,41,42).
What are the key properties of 2-[4-[4-[6-[[1-phenyl-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]-1H-benzimidazol-2-yl]phenyl]cyclohexyl]acetic acid?
2-[4-[4-[6-[[1-phenyl-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]-1H-benzimidazol-2-yl]phenyl]cyclohexyl]acetic acid has a molecular weight of 587.60 g/mol, XLogP of 7.44, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-[6-[[1-phenyl-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]-1H-benzimidazol-2-yl]phenyl]cyclohexyl]acetic acid is sourced from PubChem (CID 71812624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).