trans-(1R,2R)-2-[4-[4-[(5,6-difluoro-1H-benzimidazol-2-yl)amino]phenyl]benzoyl]cyclopentane-1-carboxylic acid

C26H21F2N3O3 — CID 11374616

IUPACtrans-(1R,2R)-2-[4-[4-[(5,6-difluoro-1H-benzimidazol-2-yl)amino]phenyl]benzoyl]cyclopentane-1-carboxylic acid
SMILESO=C(O)[C@@H]1CCC[C@H]1C(=O)c1ccc(-c2ccc(Nc3nc4cc(F)c(F)cc4[nH]3)cc2)cc1
InChIInChI=1S/C26H21F2N3O3/c27-20-12-22-23(13-21(20)28)31-26(30-22)29-17-10-8-15(9-11-17)14-4-6-16(7-5-14)24(32)18-2-1-3-19(18)25(33)34/h4-13,18-19H,1-3H2,(H,33,34)(H2,29,30,31)/t18-,19-/m1/s1
InChIKeyVZOWCNYXALKHKB-RTBURBONSA-N
MW461.47 g/mol
LogP5.94
Rot. Bonds6

About trans-(1R,2R)-2-[4-[4-[(5,6-difluoro-1H-benzimidazol-2-yl)amino]phenyl]benzoyl]cyclopentane-1-carboxylic acid

trans-(1R,2R)-2-[4-[4-[(5,6-difluoro-1H-benzimidazol-2-yl)amino]phenyl]benzoyl]cyclopentane-1-carboxylic acid (PubChem CID 11374616) has the molecular formula C26H21F2N3O3 and a molecular weight of 461.47 g/mol. Its IUPAC name is trans-(1R,2R)-2-[4-[4-[(5,6-difluoro-1H-benzimidazol-2-yl)amino]phenyl]benzoyl]cyclopentane-1-carboxylic acid.

Molecular Properties

Compound Nametrans-(1R,2R)-2-[4-[4-[(5,6-difluoro-1H-benzimidazol-2-yl)amino]phenyl]benzoyl]cyclopentane-1-carboxylic acid
PubChem CID11374616
Molecular FormulaC26H21F2N3O3
Molecular Weight461.47 g/mol
Exact Mass461.16
IUPAC Nametrans-(1R,2R)-2-[4-[4-[(5,6-difluoro-1H-benzimidazol-2-yl)amino]phenyl]benzoyl]cyclopentane-1-carboxylic acid
SMILESO=C(O)[C@@H]1CCC[C@H]1C(=O)c1ccc(-c2ccc(Nc3nc4cc(F)c(F)cc4[nH]3)cc2)cc1
InChIInChI=1S/C26H21F2N3O3/c27-20-12-22-23(13-21(20)28)31-26(30-22)29-17-10-8-15(9-11-17)14-4-6-16(7-5-14)24(32)18-2-1-3-19(18)25(33)34/h4-13,18-19H,1-3H2,(H,33,34)(H2,29,30,31)/t18-,19-/m1/s1
InChIKeyVZOWCNYXALKHKB-RTBURBONSA-N
XLogP5.94
TPSA95.08 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.47
LogP ≤ 55.94
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-[(5,6-difluoro-1H-benzimidazol-2-yl)amino]phenyl]benzoyl]cyclopentane-1-carboxylic acid?
The IUPAC name of trans-(1R,2R)-2-[4-[4-[(5,6-difluoro-1H-benzimidazol-2-yl)amino]phenyl]benzoyl]cyclopentane-1-carboxylic acid (CID 11374616) is trans-(1R,2R)-2-[4-[4-[(5,6-difluoro-1H-benzimidazol-2-yl)amino]phenyl]benzoyl]cyclopentane-1-carboxylic acid.
What is the SMILES notation for trans-(1R,2R)-2-[4-[4-[(5,6-difluoro-1H-benzimidazol-2-yl)amino]phenyl]benzoyl]cyclopentane-1-carboxylic acid?
The canonical SMILES for trans-(1R,2R)-2-[4-[4-[(5,6-difluoro-1H-benzimidazol-2-yl)amino]phenyl]benzoyl]cyclopentane-1-carboxylic acid is O=C(O)[C@@H]1CCC[C@H]1C(=O)c1ccc(-c2ccc(Nc3nc4cc(F)c(F)cc4[nH]3)cc2)cc1.
What is the InChIKey of trans-(1R,2R)-2-[4-[4-[(5,6-difluoro-1H-benzimidazol-2-yl)amino]phenyl]benzoyl]cyclopentane-1-carboxylic acid?
The InChIKey is VZOWCNYXALKHKB-RTBURBONSA-N. The full InChI is InChI=1S/C26H21F2N3O3/c27-20-12-22-23(13-21(20)28)31-26(30-22)29-17-10-8-15(9-11-17)14-4-6-16(7-5-14)24(32)18-2-1-3-19(18)25(33)34/h4-13,18-19H,1-3H2,(H,33,34)(H2,29,30,31)/t18-,19-/m1/s1.
What are the key properties of trans-(1R,2R)-2-[4-[4-[(5,6-difluoro-1H-benzimidazol-2-yl)amino]phenyl]benzoyl]cyclopentane-1-carboxylic acid?
trans-(1R,2R)-2-[4-[4-[(5,6-difluoro-1H-benzimidazol-2-yl)amino]phenyl]benzoyl]cyclopentane-1-carboxylic acid has a molecular weight of 461.47 g/mol, XLogP of 5.94, 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-[(5,6-difluoro-1H-benzimidazol-2-yl)amino]phenyl]benzoyl]cyclopentane-1-carboxylic acid is sourced from PubChem (CID 11374616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).