trans-(1R,2R)-2-[4-[3-fluoro-4-[[6-(trifluoromethyl)-1H-benzimidazol-2-yl]amino]phenyl]benzoyl]cyclopentane-1-carboxylic acid

C27H21F4N3O3 — CID 11214407

IUPACtrans-(1R,2R)-2-[4-[3-fluoro-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)c(F)c2)cc1
InChIInChI=1S/C27H21F4N3O3/c28-20-12-16(14-4-6-15(7-5-14)24(35)18-2-1-3-19(18)25(36)37)8-10-21(20)32-26-33-22-11-9-17(27(29,30)31)13-23(22)34-26/h4-13,18-19H,1-3H2,(H,36,37)(H2,32,33,34)/t18-,19-/m1/s1
InChIKeyCZQFZWJUDYEDHW-RTBURBONSA-N
MW511.48 g/mol
LogP6.82
Rot. Bonds6

About trans-(1R,2R)-2-[4-[3-fluoro-4-[[6-(trifluoromethyl)-1H-benzimidazol-2-yl]amino]phenyl]benzoyl]cyclopentane-1-carboxylic acid

trans-(1R,2R)-2-[4-[3-fluoro-4-[[6-(trifluoromethyl)-1H-benzimidazol-2-yl]amino]phenyl]benzoyl]cyclopentane-1-carboxylic acid (PubChem CID 11214407) has the molecular formula C27H21F4N3O3 and a molecular weight of 511.48 g/mol. Its IUPAC name is trans-(1R,2R)-2-[4-[3-fluoro-4-[[6-(trifluoromethyl)-1H-benzimidazol-2-yl]amino]phenyl]benzoyl]cyclopentane-1-carboxylic acid.

Molecular Properties

Compound Nametrans-(1R,2R)-2-[4-[3-fluoro-4-[[6-(trifluoromethyl)-1H-benzimidazol-2-yl]amino]phenyl]benzoyl]cyclopentane-1-carboxylic acid
PubChem CID11214407
Molecular FormulaC27H21F4N3O3
Molecular Weight511.48 g/mol
Exact Mass511.15
IUPAC Nametrans-(1R,2R)-2-[4-[3-fluoro-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)c(F)c2)cc1
InChIInChI=1S/C27H21F4N3O3/c28-20-12-16(14-4-6-15(7-5-14)24(35)18-2-1-3-19(18)25(36)37)8-10-21(20)32-26-33-22-11-9-17(27(29,30)31)13-23(22)34-26/h4-13,18-19H,1-3H2,(H,36,37)(H2,32,33,34)/t18-,19-/m1/s1
InChIKeyCZQFZWJUDYEDHW-RTBURBONSA-N
XLogP6.82
TPSA95.08 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.48
LogP ≤ 56.82
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-[3-fluoro-4-[[6-(trifluoromethyl)-1H-benzimidazol-2-yl]amino]phenyl]benzoyl]cyclopentane-1-carboxylic acid?
The IUPAC name of trans-(1R,2R)-2-[4-[3-fluoro-4-[[6-(trifluoromethyl)-1H-benzimidazol-2-yl]amino]phenyl]benzoyl]cyclopentane-1-carboxylic acid (CID 11214407) is trans-(1R,2R)-2-[4-[3-fluoro-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-[3-fluoro-4-[[6-(trifluoromethyl)-1H-benzimidazol-2-yl]amino]phenyl]benzoyl]cyclopentane-1-carboxylic acid?
The canonical SMILES for trans-(1R,2R)-2-[4-[3-fluoro-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)c(F)c2)cc1.
What is the InChIKey of trans-(1R,2R)-2-[4-[3-fluoro-4-[[6-(trifluoromethyl)-1H-benzimidazol-2-yl]amino]phenyl]benzoyl]cyclopentane-1-carboxylic acid?
The InChIKey is CZQFZWJUDYEDHW-RTBURBONSA-N. The full InChI is InChI=1S/C27H21F4N3O3/c28-20-12-16(14-4-6-15(7-5-14)24(35)18-2-1-3-19(18)25(36)37)8-10-21(20)32-26-33-22-11-9-17(27(29,30)31)13-23(22)34-26/h4-13,18-19H,1-3H2,(H,36,37)(H2,32,33,34)/t18-,19-/m1/s1.
What are the key properties of trans-(1R,2R)-2-[4-[3-fluoro-4-[[6-(trifluoromethyl)-1H-benzimidazol-2-yl]amino]phenyl]benzoyl]cyclopentane-1-carboxylic acid?
trans-(1R,2R)-2-[4-[3-fluoro-4-[[6-(trifluoromethyl)-1H-benzimidazol-2-yl]amino]phenyl]benzoyl]cyclopentane-1-carboxylic acid has a molecular weight of 511.48 g/mol, XLogP of 6.82, 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-[3-fluoro-4-[[6-(trifluoromethyl)-1H-benzimidazol-2-yl]amino]phenyl]benzoyl]cyclopentane-1-carboxylic acid is sourced from PubChem (CID 11214407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).