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

C30H39FN2O2 — CID 501057

IUPAC(2R)-2-cyclohexyl-2-[(3S,4S)-3-[[4-(4-fluorophenyl)piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]acetic acid
SMILESO=C(O)[C@@H](C1CCCCC1)N1C[C@H](CN2CCC(c3ccc(F)cc3)CC2)[C@@H](c2ccccc2)C1
InChIInChI=1S/C30H39FN2O2/c31-27-13-11-22(12-14-27)23-15-17-32(18-16-23)19-26-20-33(21-28(26)24-7-3-1-4-8-24)29(30(34)35)25-9-5-2-6-10-25/h1,3-4,7-8,11-14,23,25-26,28-29H,2,5-6,9-10,15-21H2,(H,34,35)/t26-,28+,29+/m0/s1
InChIKeyVOLDNXUFIUKWPL-WIIGKZCBSA-N
MW478.65 g/mol
LogP5.75
Rot. Bonds7

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

(2R)-2-cyclohexyl-2-[(3S,4S)-3-[[4-(4-fluorophenyl)piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]acetic acid (PubChem CID 501057) has the molecular formula C30H39FN2O2 and a molecular weight of 478.65 g/mol. Its IUPAC name is (2R)-2-cyclohexyl-2-[(3S,4S)-3-[[4-(4-fluorophenyl)piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]acetic acid.

Molecular Properties

Compound Name(2R)-2-cyclohexyl-2-[(3S,4S)-3-[[4-(4-fluorophenyl)piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]acetic acid
PubChem CID501057
Molecular FormulaC30H39FN2O2
Molecular Weight478.65 g/mol
Exact Mass478.30
IUPAC Name(2R)-2-cyclohexyl-2-[(3S,4S)-3-[[4-(4-fluorophenyl)piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]acetic acid
SMILESO=C(O)[C@@H](C1CCCCC1)N1C[C@H](CN2CCC(c3ccc(F)cc3)CC2)[C@@H](c2ccccc2)C1
InChIInChI=1S/C30H39FN2O2/c31-27-13-11-22(12-14-27)23-15-17-32(18-16-23)19-26-20-33(21-28(26)24-7-3-1-4-8-24)29(30(34)35)25-9-5-2-6-10-25/h1,3-4,7-8,11-14,23,25-26,28-29H,2,5-6,9-10,15-21H2,(H,34,35)/t26-,28+,29+/m0/s1
InChIKeyVOLDNXUFIUKWPL-WIIGKZCBSA-N
XLogP5.75
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.65
LogP ≤ 55.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (2R)-2-cyclohexyl-2-[(3S,4S)-3-[[4-(4-fluorophenyl)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-(4-fluorophenyl)piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]acetic acid?
The IUPAC name of (2R)-2-cyclohexyl-2-[(3S,4S)-3-[[4-(4-fluorophenyl)piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]acetic acid (CID 501057) is (2R)-2-cyclohexyl-2-[(3S,4S)-3-[[4-(4-fluorophenyl)piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]acetic acid.
What is the SMILES notation for (2R)-2-cyclohexyl-2-[(3S,4S)-3-[[4-(4-fluorophenyl)piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]acetic acid?
The canonical SMILES for (2R)-2-cyclohexyl-2-[(3S,4S)-3-[[4-(4-fluorophenyl)piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]acetic acid is O=C(O)[C@@H](C1CCCCC1)N1C[C@H](CN2CCC(c3ccc(F)cc3)CC2)[C@@H](c2ccccc2)C1.
What is the InChIKey of (2R)-2-cyclohexyl-2-[(3S,4S)-3-[[4-(4-fluorophenyl)piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]acetic acid?
The InChIKey is VOLDNXUFIUKWPL-WIIGKZCBSA-N. The full InChI is InChI=1S/C30H39FN2O2/c31-27-13-11-22(12-14-27)23-15-17-32(18-16-23)19-26-20-33(21-28(26)24-7-3-1-4-8-24)29(30(34)35)25-9-5-2-6-10-25/h1,3-4,7-8,11-14,23,25-26,28-29H,2,5-6,9-10,15-21H2,(H,34,35)/t26-,28+,29+/m0/s1.
What are the key properties of (2R)-2-cyclohexyl-2-[(3S,4S)-3-[[4-(4-fluorophenyl)piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]acetic acid?
(2R)-2-cyclohexyl-2-[(3S,4S)-3-[[4-(4-fluorophenyl)piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]acetic acid has a molecular weight of 478.65 g/mol, XLogP of 5.75, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-cyclohexyl-2-[(3S,4S)-3-[[4-(4-fluorophenyl)piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]acetic acid is sourced from PubChem (CID 501057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).