trans-(1R,2R)-2-[4-[4-[[6-(trifluoromethyl)-1H-benzimidazol-2-yl]amino]phenyl]benzoyl]cyclopentane-1-carboxylic acid

C27H22F3N3O3 — CID 11576830

IUPACtrans-(1R,2R)-2-[4-[4-[[6-(trifluoromethyl)-1H-benzimidazol-2-yl]amino]phenyl]benzoyl]cyclopentane-1-carboxylic acid
SMILESO=C(O)[C@@H]1CCC[C@H]1C(=O)c1ccc(-c2ccc(Nc3nc4ccc(C(F)(F)F)cc4[nH]3)cc2)cc1
InChIInChI=1S/C27H22F3N3O3/c28-27(29,30)18-10-13-22-23(14-18)33-26(32-22)31-19-11-8-16(9-12-19)15-4-6-17(7-5-15)24(34)20-2-1-3-21(20)25(35)36/h4-14,20-21H,1-3H2,(H,35,36)(H2,31,32,33)/t20-,21-/m1/s1
InChIKeyITUCWJIAHUMBNZ-NHCUHLMSSA-N
MW493.49 g/mol
LogP6.68
Rot. Bonds6

About trans-(1R,2R)-2-[4-[4-[[6-(trifluoromethyl)-1H-benzimidazol-2-yl]amino]phenyl]benzoyl]cyclopentane-1-carboxylic acid

trans-(1R,2R)-2-[4-[4-[[6-(trifluoromethyl)-1H-benzimidazol-2-yl]amino]phenyl]benzoyl]cyclopentane-1-carboxylic acid (PubChem CID 11576830) has the molecular formula C27H22F3N3O3 and a molecular weight of 493.49 g/mol. Its IUPAC name is trans-(1R,2R)-2-[4-[4-[[6-(trifluoromethyl)-1H-benzimidazol-2-yl]amino]phenyl]benzoyl]cyclopentane-1-carboxylic acid.

Molecular Properties

Compound Nametrans-(1R,2R)-2-[4-[4-[[6-(trifluoromethyl)-1H-benzimidazol-2-yl]amino]phenyl]benzoyl]cyclopentane-1-carboxylic acid
PubChem CID11576830
Molecular FormulaC27H22F3N3O3
Molecular Weight493.49 g/mol
Exact Mass493.16
IUPAC Nametrans-(1R,2R)-2-[4-[4-[[6-(trifluoromethyl)-1H-benzimidazol-2-yl]amino]phenyl]benzoyl]cyclopentane-1-carboxylic acid
SMILESO=C(O)[C@@H]1CCC[C@H]1C(=O)c1ccc(-c2ccc(Nc3nc4ccc(C(F)(F)F)cc4[nH]3)cc2)cc1
InChIInChI=1S/C27H22F3N3O3/c28-27(29,30)18-10-13-22-23(14-18)33-26(32-22)31-19-11-8-16(9-12-19)15-4-6-17(7-5-15)24(34)20-2-1-3-21(20)25(35)36/h4-14,20-21H,1-3H2,(H,35,36)(H2,31,32,33)/t20-,21-/m1/s1
InChIKeyITUCWJIAHUMBNZ-NHCUHLMSSA-N
XLogP6.68
TPSA95.08 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.49
LogP ≤ 56.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of trans-(1R,2R)-2-[4-[4-[[6-(trifluoromethyl)-1H-benzimidazol-2-yl]amino]phenyl]benzoyl]cyclopentane-1-carboxylic acid?
The IUPAC name of trans-(1R,2R)-2-[4-[4-[[6-(trifluoromethyl)-1H-benzimidazol-2-yl]amino]phenyl]benzoyl]cyclopentane-1-carboxylic acid (CID 11576830) is trans-(1R,2R)-2-[4-[4-[[6-(trifluoromethyl)-1H-benzimidazol-2-yl]amino]phenyl]benzoyl]cyclopentane-1-carboxylic acid.
What is the SMILES notation for trans-(1R,2R)-2-[4-[4-[[6-(trifluoromethyl)-1H-benzimidazol-2-yl]amino]phenyl]benzoyl]cyclopentane-1-carboxylic acid?
The canonical SMILES for trans-(1R,2R)-2-[4-[4-[[6-(trifluoromethyl)-1H-benzimidazol-2-yl]amino]phenyl]benzoyl]cyclopentane-1-carboxylic acid is O=C(O)[C@@H]1CCC[C@H]1C(=O)c1ccc(-c2ccc(Nc3nc4ccc(C(F)(F)F)cc4[nH]3)cc2)cc1.
What is the InChIKey of trans-(1R,2R)-2-[4-[4-[[6-(trifluoromethyl)-1H-benzimidazol-2-yl]amino]phenyl]benzoyl]cyclopentane-1-carboxylic acid?
The InChIKey is ITUCWJIAHUMBNZ-NHCUHLMSSA-N. The full InChI is InChI=1S/C27H22F3N3O3/c28-27(29,30)18-10-13-22-23(14-18)33-26(32-22)31-19-11-8-16(9-12-19)15-4-6-17(7-5-15)24(34)20-2-1-3-21(20)25(35)36/h4-14,20-21H,1-3H2,(H,35,36)(H2,31,32,33)/t20-,21-/m1/s1.
What are the key properties of trans-(1R,2R)-2-[4-[4-[[6-(trifluoromethyl)-1H-benzimidazol-2-yl]amino]phenyl]benzoyl]cyclopentane-1-carboxylic acid?
trans-(1R,2R)-2-[4-[4-[[6-(trifluoromethyl)-1H-benzimidazol-2-yl]amino]phenyl]benzoyl]cyclopentane-1-carboxylic acid has a molecular weight of 493.49 g/mol, XLogP of 6.68, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1R,2R)-2-[4-[4-[[6-(trifluoromethyl)-1H-benzimidazol-2-yl]amino]phenyl]benzoyl]cyclopentane-1-carboxylic acid is sourced from PubChem (CID 11576830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).