(2R)-2-cyclohexyl-2-[(3S,4S)-3-phenyl-4-[[4-(3-phenyl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]methyl]pyrrolidin-1-yl]acetic acid

C32H41N5O2 — CID 59958987

IUPAC(2R)-2-cyclohexyl-2-[(3S,4S)-3-phenyl-4-[[4-(3-phenyl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]methyl]pyrrolidin-1-yl]acetic acid
SMILESO=C(O)[C@@H](C1CCCCC1)N1C[C@H](CN2CCC(c3nc(-c4ccccc4)n[nH]3)CC2)[C@@H](c2ccccc2)C1
InChIInChI=1S/C32H41N5O2/c38-32(39)29(24-12-6-2-7-13-24)37-21-27(28(22-37)23-10-4-1-5-11-23)20-36-18-16-26(17-19-36)31-33-30(34-35-31)25-14-8-3-9-15-25/h1,3-5,8-11,14-15,24,26-29H,2,6-7,12-13,16-22H2,(H,38,39)(H,33,34,35)/t27-,28+,29+/m0/s1
InChIKeyIJZRSFCVNQJPND-ZGIBFIJWSA-N
MW527.71 g/mol
LogP5.40
Rot. Bonds8

About (2R)-2-cyclohexyl-2-[(3S,4S)-3-phenyl-4-[[4-(3-phenyl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]methyl]pyrrolidin-1-yl]acetic acid

(2R)-2-cyclohexyl-2-[(3S,4S)-3-phenyl-4-[[4-(3-phenyl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]methyl]pyrrolidin-1-yl]acetic acid (PubChem CID 59958987) has the molecular formula C32H41N5O2 and a molecular weight of 527.71 g/mol. Its IUPAC name is (2R)-2-cyclohexyl-2-[(3S,4S)-3-phenyl-4-[[4-(3-phenyl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]methyl]pyrrolidin-1-yl]acetic acid.

Molecular Properties

Compound Name(2R)-2-cyclohexyl-2-[(3S,4S)-3-phenyl-4-[[4-(3-phenyl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]methyl]pyrrolidin-1-yl]acetic acid
PubChem CID59958987
Molecular FormulaC32H41N5O2
Molecular Weight527.71 g/mol
Exact Mass527.33
IUPAC Name(2R)-2-cyclohexyl-2-[(3S,4S)-3-phenyl-4-[[4-(3-phenyl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]methyl]pyrrolidin-1-yl]acetic acid
SMILESO=C(O)[C@@H](C1CCCCC1)N1C[C@H](CN2CCC(c3nc(-c4ccccc4)n[nH]3)CC2)[C@@H](c2ccccc2)C1
InChIInChI=1S/C32H41N5O2/c38-32(39)29(24-12-6-2-7-13-24)37-21-27(28(22-37)23-10-4-1-5-11-23)20-36-18-16-26(17-19-36)31-33-30(34-35-31)25-14-8-3-9-15-25/h1,3-5,8-11,14-15,24,26-29H,2,6-7,12-13,16-22H2,(H,38,39)(H,33,34,35)/t27-,28+,29+/m0/s1
InChIKeyIJZRSFCVNQJPND-ZGIBFIJWSA-N
XLogP5.40
TPSA85.35 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.71
LogP ≤ 55.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (2R)-2-cyclohexyl-2-[(3S,4S)-3-phenyl-4-[[4-(3-phenyl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]methyl]pyrrolidin-1-yl]acetic acid with MolForge

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Related Compounds

2-[3-[[4-(1H-benzimidazol-2-yl)piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]-2-cyclohexylacetic acid
CID 20664207
(2R)-2-[(3S)-3-[[4-(1H-benzimidazol-2-yl)piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]-2-cyclohexylacetic acid
CID 148692134
(2R)-2-cyclohexyl-2-[(3S,4S)-3-phenyl-4-(piperidin-1-ylmethyl)pyrrolidin-1-yl]acetic acid
CID 20664167
(2R)-2-cyclohexyl-2-[(4S)-3-phenyl-4-[(4-pyridin-3-ylpiperidin-1-yl)methyl]pyrrolidin-1-yl]acetic acid
CID 59959093
(2R)-2-cyclohexyl-2-[(3S)-3-[[4-(1H-indol-3-yl)piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]acetic acid
CID 59959049
2-[3-[[4-(1,3-benzothiazol-2-ylmethyl)piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]-2-cyclohexylacetic acid
CID 20672542
(2R)-2-cyclohexyl-2-[(3S,4S)-3-[[4-(5-methyl-3-oxo-4-phenyl-1H-pyrazol-2-yl)piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]acetic acid
CID 20664143
2-cyclohexyl-2-[3-[[4-[(5-methyl-1H-1,2,4-triazol-3-yl)-(2-phenylethyl)amino]piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]acetic acid
CID 18342595
(2R)-2-[(3S,4S)-3-[[4-(benzotriazol-1-yl)piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]-2-cyclohexylacetic acid
CID 20664159
(2R)-2-cyclohexyl-2-[(3S,4S)-3-[[4-[5-[difluoro(phenyl)methyl]-1-ethylpyrazol-3-yl]piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]acetic acid
CID 59959057
2-[3-[[4-[3-(2-cyanophenyl)propyl]piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]-2-cyclohexylacetic acid
CID 20672484
2-[4-(3-phenyl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]propanoic acid
CID 119958609

Frequently Asked Questions

What is the IUPAC name of (2R)-2-cyclohexyl-2-[(3S,4S)-3-phenyl-4-[[4-(3-phenyl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]methyl]pyrrolidin-1-yl]acetic acid?
The IUPAC name of (2R)-2-cyclohexyl-2-[(3S,4S)-3-phenyl-4-[[4-(3-phenyl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]methyl]pyrrolidin-1-yl]acetic acid (CID 59958987) is (2R)-2-cyclohexyl-2-[(3S,4S)-3-phenyl-4-[[4-(3-phenyl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]methyl]pyrrolidin-1-yl]acetic acid.
What is the SMILES notation for (2R)-2-cyclohexyl-2-[(3S,4S)-3-phenyl-4-[[4-(3-phenyl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]methyl]pyrrolidin-1-yl]acetic acid?
The canonical SMILES for (2R)-2-cyclohexyl-2-[(3S,4S)-3-phenyl-4-[[4-(3-phenyl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]methyl]pyrrolidin-1-yl]acetic acid is O=C(O)[C@@H](C1CCCCC1)N1C[C@H](CN2CCC(c3nc(-c4ccccc4)n[nH]3)CC2)[C@@H](c2ccccc2)C1.
What is the InChIKey of (2R)-2-cyclohexyl-2-[(3S,4S)-3-phenyl-4-[[4-(3-phenyl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]methyl]pyrrolidin-1-yl]acetic acid?
The InChIKey is IJZRSFCVNQJPND-ZGIBFIJWSA-N. The full InChI is InChI=1S/C32H41N5O2/c38-32(39)29(24-12-6-2-7-13-24)37-21-27(28(22-37)23-10-4-1-5-11-23)20-36-18-16-26(17-19-36)31-33-30(34-35-31)25-14-8-3-9-15-25/h1,3-5,8-11,14-15,24,26-29H,2,6-7,12-13,16-22H2,(H,38,39)(H,33,34,35)/t27-,28+,29+/m0/s1.
What are the key properties of (2R)-2-cyclohexyl-2-[(3S,4S)-3-phenyl-4-[[4-(3-phenyl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]methyl]pyrrolidin-1-yl]acetic acid?
(2R)-2-cyclohexyl-2-[(3S,4S)-3-phenyl-4-[[4-(3-phenyl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]methyl]pyrrolidin-1-yl]acetic acid has a molecular weight of 527.71 g/mol, XLogP of 5.40, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-cyclohexyl-2-[(3S,4S)-3-phenyl-4-[[4-(3-phenyl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]methyl]pyrrolidin-1-yl]acetic acid is sourced from PubChem (CID 59958987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).