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

C34H44N4O2 — CID 516316

IUPAC(2R)-2-cyclohexyl-2-[(3S,4S)-3-[[4-(3-methyl-5-phenylpyrazol-1-yl)piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]acetic acid
SMILESCc1cc(-c2ccccc2)n(C2CCN(C[C@H]3CN([C@@H](C(=O)O)C4CCCCC4)C[C@@H]3c3ccccc3)CC2)n1
InChIInChI=1S/C34H44N4O2/c1-25-21-32(27-13-7-3-8-14-27)38(35-25)30-17-19-36(20-18-30)22-29-23-37(24-31(29)26-11-5-2-6-12-26)33(34(39)40)28-15-9-4-10-16-28/h2-3,5-8,11-14,21,28-31,33H,4,9-10,15-20,22-24H2,1H3,(H,39,40)/t29-,31+,33+/m0/s1
InChIKeyFNNDUXYZPVJOBO-KCTCJIHVSA-N
MW540.75 g/mol
LogP6.24
Rot. Bonds8

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

(2R)-2-cyclohexyl-2-[(3S,4S)-3-[[4-(3-methyl-5-phenylpyrazol-1-yl)piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]acetic acid (PubChem CID 516316) has the molecular formula C34H44N4O2 and a molecular weight of 540.75 g/mol. Its IUPAC name is (2R)-2-cyclohexyl-2-[(3S,4S)-3-[[4-(3-methyl-5-phenylpyrazol-1-yl)piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]acetic acid.

Molecular Properties

Compound Name(2R)-2-cyclohexyl-2-[(3S,4S)-3-[[4-(3-methyl-5-phenylpyrazol-1-yl)piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]acetic acid
PubChem CID516316
Molecular FormulaC34H44N4O2
Molecular Weight540.75 g/mol
Exact Mass540.35
IUPAC Name(2R)-2-cyclohexyl-2-[(3S,4S)-3-[[4-(3-methyl-5-phenylpyrazol-1-yl)piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]acetic acid
SMILESCc1cc(-c2ccccc2)n(C2CCN(C[C@H]3CN([C@@H](C(=O)O)C4CCCCC4)C[C@@H]3c3ccccc3)CC2)n1
InChIInChI=1S/C34H44N4O2/c1-25-21-32(27-13-7-3-8-14-27)38(35-25)30-17-19-36(20-18-30)22-29-23-37(24-31(29)26-11-5-2-6-12-26)33(34(39)40)28-15-9-4-10-16-28/h2-3,5-8,11-14,21,28-31,33H,4,9-10,15-20,22-24H2,1H3,(H,39,40)/t29-,31+,33+/m0/s1
InChIKeyFNNDUXYZPVJOBO-KCTCJIHVSA-N
XLogP6.24
TPSA61.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.75
LogP ≤ 56.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-cyclohexyl-2-[(3S,4S)-3-[[4-(3-methyl-5-phenylpyrazol-1-yl)piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]acetic acid?
The IUPAC name of (2R)-2-cyclohexyl-2-[(3S,4S)-3-[[4-(3-methyl-5-phenylpyrazol-1-yl)piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]acetic acid (CID 516316) is (2R)-2-cyclohexyl-2-[(3S,4S)-3-[[4-(3-methyl-5-phenylpyrazol-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-(3-methyl-5-phenylpyrazol-1-yl)piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]acetic acid?
The canonical SMILES for (2R)-2-cyclohexyl-2-[(3S,4S)-3-[[4-(3-methyl-5-phenylpyrazol-1-yl)piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]acetic acid is Cc1cc(-c2ccccc2)n(C2CCN(C[C@H]3CN([C@@H](C(=O)O)C4CCCCC4)C[C@@H]3c3ccccc3)CC2)n1.
What is the InChIKey of (2R)-2-cyclohexyl-2-[(3S,4S)-3-[[4-(3-methyl-5-phenylpyrazol-1-yl)piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]acetic acid?
The InChIKey is FNNDUXYZPVJOBO-KCTCJIHVSA-N. The full InChI is InChI=1S/C34H44N4O2/c1-25-21-32(27-13-7-3-8-14-27)38(35-25)30-17-19-36(20-18-30)22-29-23-37(24-31(29)26-11-5-2-6-12-26)33(34(39)40)28-15-9-4-10-16-28/h2-3,5-8,11-14,21,28-31,33H,4,9-10,15-20,22-24H2,1H3,(H,39,40)/t29-,31+,33+/m0/s1.
What are the key properties of (2R)-2-cyclohexyl-2-[(3S,4S)-3-[[4-(3-methyl-5-phenylpyrazol-1-yl)piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]acetic acid?
(2R)-2-cyclohexyl-2-[(3S,4S)-3-[[4-(3-methyl-5-phenylpyrazol-1-yl)piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]acetic acid has a molecular weight of 540.75 g/mol, XLogP of 6.24, 8 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-(3-methyl-5-phenylpyrazol-1-yl)piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]acetic acid is sourced from PubChem (CID 516316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).