(3S)-1-(cyclohexanecarbonyl)-N-(2-methylpropyl)-3-[(2-pyridin-4-ylphenyl)methyl]pyrrolidine-3-carboxamide

C28H37N3O2 — CID 92579143

IUPAC(3S)-1-(cyclohexanecarbonyl)-N-(2-methylpropyl)-3-[(2-pyridin-4-ylphenyl)methyl]pyrrolidine-3-carboxamide
SMILESCC(C)CNC(=O)[C@@]1(Cc2ccccc2-c2ccncc2)CCN(C(=O)C2CCCCC2)C1
InChIInChI=1S/C28H37N3O2/c1-21(2)19-30-27(33)28(14-17-31(20-28)26(32)23-8-4-3-5-9-23)18-24-10-6-7-11-25(24)22-12-15-29-16-13-22/h6-7,10-13,15-16,21,23H,3-5,8-9,14,17-20H2,1-2H3,(H,30,33)/t28-/m1/s1
InChIKeyMMGXXKZQWKDVMT-MUUNZHRXSA-N
MW447.62 g/mol
LogP4.86
Rot. Bonds7

About (3S)-1-(cyclohexanecarbonyl)-N-(2-methylpropyl)-3-[(2-pyridin-4-ylphenyl)methyl]pyrrolidine-3-carboxamide

(3S)-1-(cyclohexanecarbonyl)-N-(2-methylpropyl)-3-[(2-pyridin-4-ylphenyl)methyl]pyrrolidine-3-carboxamide (PubChem CID 92579143) has the molecular formula C28H37N3O2 and a molecular weight of 447.62 g/mol. Its IUPAC name is (3S)-1-(cyclohexanecarbonyl)-N-(2-methylpropyl)-3-[(2-pyridin-4-ylphenyl)methyl]pyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-1-(cyclohexanecarbonyl)-N-(2-methylpropyl)-3-[(2-pyridin-4-ylphenyl)methyl]pyrrolidine-3-carboxamide
PubChem CID92579143
Molecular FormulaC28H37N3O2
Molecular Weight447.62 g/mol
Exact Mass447.29
IUPAC Name(3S)-1-(cyclohexanecarbonyl)-N-(2-methylpropyl)-3-[(2-pyridin-4-ylphenyl)methyl]pyrrolidine-3-carboxamide
SMILESCC(C)CNC(=O)[C@@]1(Cc2ccccc2-c2ccncc2)CCN(C(=O)C2CCCCC2)C1
InChIInChI=1S/C28H37N3O2/c1-21(2)19-30-27(33)28(14-17-31(20-28)26(32)23-8-4-3-5-9-23)18-24-10-6-7-11-25(24)22-12-15-29-16-13-22/h6-7,10-13,15-16,21,23H,3-5,8-9,14,17-20H2,1-2H3,(H,30,33)/t28-/m1/s1
InChIKeyMMGXXKZQWKDVMT-MUUNZHRXSA-N
XLogP4.86
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.62
LogP ≤ 54.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(3R)-1-(cyclobutanecarbonyl)-N-(2-methylpropyl)-3-[(2-pyridin-3-ylphenyl)methyl]pyrrolidine-3-carboxamide
CID 92579134
(3R)-1-acetyl-N-(2-methylpropyl)-3-[(2-pyridin-4-ylphenyl)methyl]pyrrolidine-3-carboxamide
CID 92579132
1-(cyclobutanecarbonyl)-N-propan-2-yl-3-[(2-pyridin-4-ylphenyl)methyl]piperidine-3-carboxamide
CID 110231737
(3S)-1-(cyclobutanecarbonyl)-N-methyl-3-[(2-pyridin-4-ylphenyl)methyl]piperidine-3-carboxamide
CID 92609342
1-(cyclopropanecarbonyl)-N-ethyl-4-[(2-pyridin-4-ylphenyl)methyl]piperidine-4-carboxamide
CID 110083448
(3R)-1-(cyclobutanecarbonyl)-N-methyl-3-[(2-phenylphenyl)methyl]pyrrolidine-3-carboxamide
CID 92609672
(3R)-1-(2-cyclohexylacetyl)-N-methyl-3-[(2-pyridin-4-ylphenyl)methyl]pyrrolidine-3-carboxamide
CID 92609716
1-(cyclopropanecarbonyl)-N-propan-2-yl-3-[(2-pyridin-3-ylphenyl)methyl]piperidine-3-carboxamide
CID 110231879
(3S)-1-(2-cyclopentylacetyl)-N-methyl-3-[(2-pyridin-4-ylphenyl)methyl]pyrrolidine-3-carboxamide
CID 92609711
(3R)-1-[(2R)-oxane-2-carbonyl]-N-propan-2-yl-3-[(2-pyridin-4-ylphenyl)methyl]piperidine-3-carboxamide
CID 92579606
N-(2-methylpropyl)-1-(pyridine-4-carbonyl)-3-[(2-thiophen-2-ylphenyl)methyl]pyrrolidine-3-carboxamide
CID 110230829
1-(cyclohex-3-ene-1-carbonyl)-N-ethyl-4-[(2-pyridin-4-ylphenyl)methyl]piperidine-4-carboxamide
CID 110247282

Frequently Asked Questions

What is the IUPAC name of (3S)-1-(cyclohexanecarbonyl)-N-(2-methylpropyl)-3-[(2-pyridin-4-ylphenyl)methyl]pyrrolidine-3-carboxamide?
The IUPAC name of (3S)-1-(cyclohexanecarbonyl)-N-(2-methylpropyl)-3-[(2-pyridin-4-ylphenyl)methyl]pyrrolidine-3-carboxamide (CID 92579143) is (3S)-1-(cyclohexanecarbonyl)-N-(2-methylpropyl)-3-[(2-pyridin-4-ylphenyl)methyl]pyrrolidine-3-carboxamide.
What is the SMILES notation for (3S)-1-(cyclohexanecarbonyl)-N-(2-methylpropyl)-3-[(2-pyridin-4-ylphenyl)methyl]pyrrolidine-3-carboxamide?
The canonical SMILES for (3S)-1-(cyclohexanecarbonyl)-N-(2-methylpropyl)-3-[(2-pyridin-4-ylphenyl)methyl]pyrrolidine-3-carboxamide is CC(C)CNC(=O)[C@@]1(Cc2ccccc2-c2ccncc2)CCN(C(=O)C2CCCCC2)C1.
What is the InChIKey of (3S)-1-(cyclohexanecarbonyl)-N-(2-methylpropyl)-3-[(2-pyridin-4-ylphenyl)methyl]pyrrolidine-3-carboxamide?
The InChIKey is MMGXXKZQWKDVMT-MUUNZHRXSA-N. The full InChI is InChI=1S/C28H37N3O2/c1-21(2)19-30-27(33)28(14-17-31(20-28)26(32)23-8-4-3-5-9-23)18-24-10-6-7-11-25(24)22-12-15-29-16-13-22/h6-7,10-13,15-16,21,23H,3-5,8-9,14,17-20H2,1-2H3,(H,30,33)/t28-/m1/s1.
What are the key properties of (3S)-1-(cyclohexanecarbonyl)-N-(2-methylpropyl)-3-[(2-pyridin-4-ylphenyl)methyl]pyrrolidine-3-carboxamide?
(3S)-1-(cyclohexanecarbonyl)-N-(2-methylpropyl)-3-[(2-pyridin-4-ylphenyl)methyl]pyrrolidine-3-carboxamide has a molecular weight of 447.62 g/mol, XLogP of 4.86, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-(cyclohexanecarbonyl)-N-(2-methylpropyl)-3-[(2-pyridin-4-ylphenyl)methyl]pyrrolidine-3-carboxamide is sourced from PubChem (CID 92579143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).