(2R)-2-[(3S,4S)-3-[[4-[3-(3-cyano-4-fluorophenyl)propyl]piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]-2-cyclohexylacetic acid

C34H44FN3O2 — CID 59963216

IUPAC(2R)-2-[(3S,4S)-3-[[4-[3-(3-cyano-4-fluorophenyl)propyl]piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]-2-cyclohexylacetic acid
SMILESN#Cc1cc(CCCC2CCN(C[C@H]3CN([C@@H](C(=O)O)C4CCCCC4)C[C@@H]3c3ccccc3)CC2)ccc1F
InChIInChI=1S/C34H44FN3O2/c35-32-15-14-26(20-29(32)21-36)9-7-8-25-16-18-37(19-17-25)22-30-23-38(24-31(30)27-10-3-1-4-11-27)33(34(39)40)28-12-5-2-6-13-28/h1,3-4,10-11,14-15,20,25,28,30-31,33H,2,5-9,12-13,16-19,22-24H2,(H,39,40)/t30-,31+,33+/m0/s1
InChIKeyKVBNDBLOBAHKGA-RKKDRKJOSA-N
MW545.74 g/mol
LogP6.48
Rot. Bonds10

About (2R)-2-[(3S,4S)-3-[[4-[3-(3-cyano-4-fluorophenyl)propyl]piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]-2-cyclohexylacetic acid

(2R)-2-[(3S,4S)-3-[[4-[3-(3-cyano-4-fluorophenyl)propyl]piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]-2-cyclohexylacetic acid (PubChem CID 59963216) has the molecular formula C34H44FN3O2 and a molecular weight of 545.74 g/mol. Its IUPAC name is (2R)-2-[(3S,4S)-3-[[4-[3-(3-cyano-4-fluorophenyl)propyl]piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]-2-cyclohexylacetic acid.

Molecular Properties

Compound Name(2R)-2-[(3S,4S)-3-[[4-[3-(3-cyano-4-fluorophenyl)propyl]piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]-2-cyclohexylacetic acid
PubChem CID59963216
Molecular FormulaC34H44FN3O2
Molecular Weight545.74 g/mol
Exact Mass545.34
IUPAC Name(2R)-2-[(3S,4S)-3-[[4-[3-(3-cyano-4-fluorophenyl)propyl]piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]-2-cyclohexylacetic acid
SMILESN#Cc1cc(CCCC2CCN(C[C@H]3CN([C@@H](C(=O)O)C4CCCCC4)C[C@@H]3c3ccccc3)CC2)ccc1F
InChIInChI=1S/C34H44FN3O2/c35-32-15-14-26(20-29(32)21-36)9-7-8-25-16-18-37(19-17-25)22-30-23-38(24-31(30)27-10-3-1-4-11-27)33(34(39)40)28-12-5-2-6-13-28/h1,3-4,10-11,14-15,20,25,28,30-31,33H,2,5-9,12-13,16-19,22-24H2,(H,39,40)/t30-,31+,33+/m0/s1
InChIKeyKVBNDBLOBAHKGA-RKKDRKJOSA-N
XLogP6.48
TPSA67.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.74
LogP ≤ 56.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (2R)-2-[(3S,4S)-3-[[4-[3-(3-cyano-4-fluorophenyl)propyl]piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]-2-cyclohexylacetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(3S,4S)-3-[[4-[3-(3-cyano-4-fluorophenyl)propyl]piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]-2-cyclohexylacetic acid?
The IUPAC name of (2R)-2-[(3S,4S)-3-[[4-[3-(3-cyano-4-fluorophenyl)propyl]piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]-2-cyclohexylacetic acid (CID 59963216) is (2R)-2-[(3S,4S)-3-[[4-[3-(3-cyano-4-fluorophenyl)propyl]piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]-2-cyclohexylacetic acid.
What is the SMILES notation for (2R)-2-[(3S,4S)-3-[[4-[3-(3-cyano-4-fluorophenyl)propyl]piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]-2-cyclohexylacetic acid?
The canonical SMILES for (2R)-2-[(3S,4S)-3-[[4-[3-(3-cyano-4-fluorophenyl)propyl]piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]-2-cyclohexylacetic acid is N#Cc1cc(CCCC2CCN(C[C@H]3CN([C@@H](C(=O)O)C4CCCCC4)C[C@@H]3c3ccccc3)CC2)ccc1F.
What is the InChIKey of (2R)-2-[(3S,4S)-3-[[4-[3-(3-cyano-4-fluorophenyl)propyl]piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]-2-cyclohexylacetic acid?
The InChIKey is KVBNDBLOBAHKGA-RKKDRKJOSA-N. The full InChI is InChI=1S/C34H44FN3O2/c35-32-15-14-26(20-29(32)21-36)9-7-8-25-16-18-37(19-17-25)22-30-23-38(24-31(30)27-10-3-1-4-11-27)33(34(39)40)28-12-5-2-6-13-28/h1,3-4,10-11,14-15,20,25,28,30-31,33H,2,5-9,12-13,16-19,22-24H2,(H,39,40)/t30-,31+,33+/m0/s1.
What are the key properties of (2R)-2-[(3S,4S)-3-[[4-[3-(3-cyano-4-fluorophenyl)propyl]piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]-2-cyclohexylacetic acid?
(2R)-2-[(3S,4S)-3-[[4-[3-(3-cyano-4-fluorophenyl)propyl]piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]-2-cyclohexylacetic acid has a molecular weight of 545.74 g/mol, XLogP of 6.48, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(3S,4S)-3-[[4-[3-(3-cyano-4-fluorophenyl)propyl]piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]-2-cyclohexylacetic acid is sourced from PubChem (CID 59963216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).