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

C35H46N4O2 — CID 516344

IUPAC(2R)-2-cyclohexyl-2-[(3S,4S)-3-[[4-(1-ethyl-3-phenylpyrazol-5-yl)piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]acetic acid
SMILESCCn1nc(-c2ccccc2)cc1C1CCN(C[C@H]2CN([C@@H](C(=O)O)C3CCCCC3)C[C@@H]2c2ccccc2)CC1
InChIInChI=1S/C35H46N4O2/c1-2-39-33(22-32(36-39)27-14-8-4-9-15-27)28-18-20-37(21-19-28)23-30-24-38(25-31(30)26-12-6-3-7-13-26)34(35(40)41)29-16-10-5-11-17-29/h3-4,6-9,12-15,22,28-31,34H,2,5,10-11,16-21,23-25H2,1H3,(H,40,41)/t30-,31+,34+/m0/s1
InChIKeyKJLMBMNGYISETQ-BEJSXWRTSA-N
MW554.78 g/mol
LogP6.50
Rot. Bonds9

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

(2R)-2-cyclohexyl-2-[(3S,4S)-3-[[4-(1-ethyl-3-phenylpyrazol-5-yl)piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]acetic acid (PubChem CID 516344) has the molecular formula C35H46N4O2 and a molecular weight of 554.78 g/mol. Its IUPAC name is (2R)-2-cyclohexyl-2-[(3S,4S)-3-[[4-(1-ethyl-3-phenylpyrazol-5-yl)piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]acetic acid.

Molecular Properties

Compound Name(2R)-2-cyclohexyl-2-[(3S,4S)-3-[[4-(1-ethyl-3-phenylpyrazol-5-yl)piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]acetic acid
PubChem CID516344
Molecular FormulaC35H46N4O2
Molecular Weight554.78 g/mol
Exact Mass554.36
IUPAC Name(2R)-2-cyclohexyl-2-[(3S,4S)-3-[[4-(1-ethyl-3-phenylpyrazol-5-yl)piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]acetic acid
SMILESCCn1nc(-c2ccccc2)cc1C1CCN(C[C@H]2CN([C@@H](C(=O)O)C3CCCCC3)C[C@@H]2c2ccccc2)CC1
InChIInChI=1S/C35H46N4O2/c1-2-39-33(22-32(36-39)27-14-8-4-9-15-27)28-18-20-37(21-19-28)23-30-24-38(25-31(30)26-12-6-3-7-13-26)34(35(40)41)29-16-10-5-11-17-29/h3-4,6-9,12-15,22,28-31,34H,2,5,10-11,16-21,23-25H2,1H3,(H,40,41)/t30-,31+,34+/m0/s1
InChIKeyKJLMBMNGYISETQ-BEJSXWRTSA-N
XLogP6.50
TPSA61.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.78
LogP ≤ 56.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (2R)-2-cyclohexyl-2-[(3S,4S)-3-[[4-(1-ethyl-3-phenylpyrazol-5-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-(1-ethyl-3-phenylpyrazol-5-yl)piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]acetic acid?
The IUPAC name of (2R)-2-cyclohexyl-2-[(3S,4S)-3-[[4-(1-ethyl-3-phenylpyrazol-5-yl)piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]acetic acid (CID 516344) is (2R)-2-cyclohexyl-2-[(3S,4S)-3-[[4-(1-ethyl-3-phenylpyrazol-5-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-(1-ethyl-3-phenylpyrazol-5-yl)piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]acetic acid?
The canonical SMILES for (2R)-2-cyclohexyl-2-[(3S,4S)-3-[[4-(1-ethyl-3-phenylpyrazol-5-yl)piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]acetic acid is CCn1nc(-c2ccccc2)cc1C1CCN(C[C@H]2CN([C@@H](C(=O)O)C3CCCCC3)C[C@@H]2c2ccccc2)CC1.
What is the InChIKey of (2R)-2-cyclohexyl-2-[(3S,4S)-3-[[4-(1-ethyl-3-phenylpyrazol-5-yl)piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]acetic acid?
The InChIKey is KJLMBMNGYISETQ-BEJSXWRTSA-N. The full InChI is InChI=1S/C35H46N4O2/c1-2-39-33(22-32(36-39)27-14-8-4-9-15-27)28-18-20-37(21-19-28)23-30-24-38(25-31(30)26-12-6-3-7-13-26)34(35(40)41)29-16-10-5-11-17-29/h3-4,6-9,12-15,22,28-31,34H,2,5,10-11,16-21,23-25H2,1H3,(H,40,41)/t30-,31+,34+/m0/s1.
What are the key properties of (2R)-2-cyclohexyl-2-[(3S,4S)-3-[[4-(1-ethyl-3-phenylpyrazol-5-yl)piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]acetic acid?
(2R)-2-cyclohexyl-2-[(3S,4S)-3-[[4-(1-ethyl-3-phenylpyrazol-5-yl)piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]acetic acid has a molecular weight of 554.78 g/mol, XLogP of 6.50, 9 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-(1-ethyl-3-phenylpyrazol-5-yl)piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]acetic acid is sourced from PubChem (CID 516344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).