(2R)-2-cyclohexyl-2-[(3S,4S)-3-[[4-(5-fluorobenzimidazol-1-yl)piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]acetic acid

C31H39FN4O2 — CID 20664142

IUPAC(2R)-2-cyclohexyl-2-[(3S,4S)-3-[[4-(5-fluorobenzimidazol-1-yl)piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]acetic acid
SMILESO=C(O)[C@@H](C1CCCCC1)N1C[C@H](CN2CCC(n3cnc4cc(F)ccc43)CC2)[C@@H](c2ccccc2)C1
InChIInChI=1S/C31H39FN4O2/c32-25-11-12-29-28(17-25)33-21-36(29)26-13-15-34(16-14-26)18-24-19-35(20-27(24)22-7-3-1-4-8-22)30(31(37)38)23-9-5-2-6-10-23/h1,3-4,7-8,11-12,17,21,23-24,26-27,30H,2,5-6,9-10,13-16,18-20H2,(H,37,38)/t24-,27+,30+/m0/s1
InChIKeyXGMCMBFPBPSGHA-FHFHAPQWSA-N
MW518.68 g/mol
LogP5.56
Rot. Bonds7

About (2R)-2-cyclohexyl-2-[(3S,4S)-3-[[4-(5-fluorobenzimidazol-1-yl)piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]acetic acid

(2R)-2-cyclohexyl-2-[(3S,4S)-3-[[4-(5-fluorobenzimidazol-1-yl)piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]acetic acid (PubChem CID 20664142) has the molecular formula C31H39FN4O2 and a molecular weight of 518.68 g/mol. Its IUPAC name is (2R)-2-cyclohexyl-2-[(3S,4S)-3-[[4-(5-fluorobenzimidazol-1-yl)piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]acetic acid.

Molecular Properties

Compound Name(2R)-2-cyclohexyl-2-[(3S,4S)-3-[[4-(5-fluorobenzimidazol-1-yl)piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]acetic acid
PubChem CID20664142
Molecular FormulaC31H39FN4O2
Molecular Weight518.68 g/mol
Exact Mass518.31
IUPAC Name(2R)-2-cyclohexyl-2-[(3S,4S)-3-[[4-(5-fluorobenzimidazol-1-yl)piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]acetic acid
SMILESO=C(O)[C@@H](C1CCCCC1)N1C[C@H](CN2CCC(n3cnc4cc(F)ccc43)CC2)[C@@H](c2ccccc2)C1
InChIInChI=1S/C31H39FN4O2/c32-25-11-12-29-28(17-25)33-21-36(29)26-13-15-34(16-14-26)18-24-19-35(20-27(24)22-7-3-1-4-8-22)30(31(37)38)23-9-5-2-6-10-23/h1,3-4,7-8,11-12,17,21,23-24,26-27,30H,2,5-6,9-10,13-16,18-20H2,(H,37,38)/t24-,27+,30+/m0/s1
InChIKeyXGMCMBFPBPSGHA-FHFHAPQWSA-N
XLogP5.56
TPSA61.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.68
LogP ≤ 55.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (2R)-2-cyclohexyl-2-[(3S,4S)-3-[[4-(5-fluorobenzimidazol-1-yl)piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]acetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2R)-2-cyclohexyl-2-[(3S,4S)-3-[[4-(5-fluorobenzimidazol-1-yl)piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]acetic acid?
The IUPAC name of (2R)-2-cyclohexyl-2-[(3S,4S)-3-[[4-(5-fluorobenzimidazol-1-yl)piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]acetic acid (CID 20664142) is (2R)-2-cyclohexyl-2-[(3S,4S)-3-[[4-(5-fluorobenzimidazol-1-yl)piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]acetic acid.
What is the SMILES notation for (2R)-2-cyclohexyl-2-[(3S,4S)-3-[[4-(5-fluorobenzimidazol-1-yl)piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]acetic acid?
The canonical SMILES for (2R)-2-cyclohexyl-2-[(3S,4S)-3-[[4-(5-fluorobenzimidazol-1-yl)piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]acetic acid is O=C(O)[C@@H](C1CCCCC1)N1C[C@H](CN2CCC(n3cnc4cc(F)ccc43)CC2)[C@@H](c2ccccc2)C1.
What is the InChIKey of (2R)-2-cyclohexyl-2-[(3S,4S)-3-[[4-(5-fluorobenzimidazol-1-yl)piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]acetic acid?
The InChIKey is XGMCMBFPBPSGHA-FHFHAPQWSA-N. The full InChI is InChI=1S/C31H39FN4O2/c32-25-11-12-29-28(17-25)33-21-36(29)26-13-15-34(16-14-26)18-24-19-35(20-27(24)22-7-3-1-4-8-22)30(31(37)38)23-9-5-2-6-10-23/h1,3-4,7-8,11-12,17,21,23-24,26-27,30H,2,5-6,9-10,13-16,18-20H2,(H,37,38)/t24-,27+,30+/m0/s1.
What are the key properties of (2R)-2-cyclohexyl-2-[(3S,4S)-3-[[4-(5-fluorobenzimidazol-1-yl)piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]acetic acid?
(2R)-2-cyclohexyl-2-[(3S,4S)-3-[[4-(5-fluorobenzimidazol-1-yl)piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]acetic acid has a molecular weight of 518.68 g/mol, XLogP of 5.56, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-cyclohexyl-2-[(3S,4S)-3-[[4-(5-fluorobenzimidazol-1-yl)piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]acetic acid is sourced from PubChem (CID 20664142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).