3-[(2R)-2-[(4-chlorophenyl)methyl]-5-oxopyrrolidin-2-yl]-N-cyclohexyl-N-prop-2-ynylpropanamide

C23H29ClN2O2 — CID 42246066

IUPAC3-[(2R)-2-[(4-chlorophenyl)methyl]-5-oxopyrrolidin-2-yl]-N-cyclohexyl-N-prop-2-ynylpropanamide
SMILESC#CCN(C(=O)CC[C@@]1(Cc2ccc(Cl)cc2)CCC(=O)N1)C1CCCCC1
InChIInChI=1S/C23H29ClN2O2/c1-2-16-26(20-6-4-3-5-7-20)22(28)13-15-23(14-12-21(27)25-23)17-18-8-10-19(24)11-9-18/h1,8-11,20H,3-7,12-17H2,(H,25,27)/t23-/m1/s1
InChIKeyIJJOAIBIUMZUGP-HSZRJFAPSA-N
MW400.95 g/mol
LogP4.11
Rot. Bonds7

About 3-[(2R)-2-[(4-chlorophenyl)methyl]-5-oxopyrrolidin-2-yl]-N-cyclohexyl-N-prop-2-ynylpropanamide

3-[(2R)-2-[(4-chlorophenyl)methyl]-5-oxopyrrolidin-2-yl]-N-cyclohexyl-N-prop-2-ynylpropanamide (PubChem CID 42246066) has the molecular formula C23H29ClN2O2 and a molecular weight of 400.95 g/mol. Its IUPAC name is 3-[(2R)-2-[(4-chlorophenyl)methyl]-5-oxopyrrolidin-2-yl]-N-cyclohexyl-N-prop-2-ynylpropanamide.

Molecular Properties

Compound Name3-[(2R)-2-[(4-chlorophenyl)methyl]-5-oxopyrrolidin-2-yl]-N-cyclohexyl-N-prop-2-ynylpropanamide
PubChem CID42246066
Molecular FormulaC23H29ClN2O2
Molecular Weight400.95 g/mol
Exact Mass400.19
IUPAC Name3-[(2R)-2-[(4-chlorophenyl)methyl]-5-oxopyrrolidin-2-yl]-N-cyclohexyl-N-prop-2-ynylpropanamide
SMILESC#CCN(C(=O)CC[C@@]1(Cc2ccc(Cl)cc2)CCC(=O)N1)C1CCCCC1
InChIInChI=1S/C23H29ClN2O2/c1-2-16-26(20-6-4-3-5-7-20)22(28)13-15-23(14-12-21(27)25-23)17-18-8-10-19(24)11-9-18/h1,8-11,20H,3-7,12-17H2,(H,25,27)/t23-/m1/s1
InChIKeyIJJOAIBIUMZUGP-HSZRJFAPSA-N
XLogP4.11
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.95
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

(5S)-5-[(4-chlorophenyl)methyl]-5-[3-oxo-3-[(3S)-3-(3-phenylpropanoyl)piperidin-1-yl]propyl]pyrrolidin-2-one
CID 25306534
3-[(2R)-2-[(4-chlorophenyl)methyl]-5-oxopyrrolidin-2-yl]-N-(2,2,2-trifluoroethyl)propanamide
CID 42538319
3-[(2R)-2-[(4-chlorophenyl)methyl]-5-oxopyrrolidin-2-yl]-N-[[(2S)-2,3-dihydro-1-benzofuran-2-yl]methyl]-N-methylpropanamide
CID 26277066
(5S)-5-[(4-chlorophenyl)methyl]-5-[3-[4-(4-methoxyphenoxy)piperidin-1-yl]-3-oxopropyl]pyrrolidin-2-one
CID 42449550
3-[(2R)-2-[(4-chlorophenyl)methyl]-5-oxopyrrolidin-2-yl]-N-[2-(4-fluorophenyl)ethyl]propanamide
CID 42248204
3-[(2R)-2-[(4-chlorophenyl)methyl]-5-oxopyrrolidin-2-yl]-N-(2,2-diphenylethyl)propanamide
CID 26355431
3-[2-[(4-chlorophenyl)methyl]-5-oxopyrrolidin-2-yl]-N-methyl-N-[(5-phenyl-1,2-oxazol-3-yl)methyl]propanamide
CID 45179174
(5S)-5-[(4-chlorophenyl)methyl]-5-[3-[4-[(1S)-1-hydroxy-2-phenylethyl]piperidin-1-yl]-3-oxopropyl]pyrrolidin-2-one
CID 42212296
N-cyclopropyl-3-[2-[(4-fluoro-3-methoxyphenyl)methyl]-5-oxopyrrolidin-2-yl]-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]propanamide
CID 45176424
3-[2-[(4-fluorophenyl)methyl]-5-oxopyrrolidin-2-yl]-N-methyl-N-[(4-methylphenyl)methyl]propanamide
CID 45168528
3-[2-[3-[(4-chlorophenyl)methylamino]-3-oxopropyl]-5-oxopyrrolidin-2-yl]propanoic acid
CID 91786804
3-[2-[(3,4-dimethoxyphenyl)methyl]-5-oxopyrrolidin-2-yl]-N-(furan-2-ylmethyl)-N-prop-2-ynylpropanamide
CID 45227113

Frequently Asked Questions

What is the IUPAC name of 3-[(2R)-2-[(4-chlorophenyl)methyl]-5-oxopyrrolidin-2-yl]-N-cyclohexyl-N-prop-2-ynylpropanamide?
The IUPAC name of 3-[(2R)-2-[(4-chlorophenyl)methyl]-5-oxopyrrolidin-2-yl]-N-cyclohexyl-N-prop-2-ynylpropanamide (CID 42246066) is 3-[(2R)-2-[(4-chlorophenyl)methyl]-5-oxopyrrolidin-2-yl]-N-cyclohexyl-N-prop-2-ynylpropanamide.
What is the SMILES notation for 3-[(2R)-2-[(4-chlorophenyl)methyl]-5-oxopyrrolidin-2-yl]-N-cyclohexyl-N-prop-2-ynylpropanamide?
The canonical SMILES for 3-[(2R)-2-[(4-chlorophenyl)methyl]-5-oxopyrrolidin-2-yl]-N-cyclohexyl-N-prop-2-ynylpropanamide is C#CCN(C(=O)CC[C@@]1(Cc2ccc(Cl)cc2)CCC(=O)N1)C1CCCCC1.
What is the InChIKey of 3-[(2R)-2-[(4-chlorophenyl)methyl]-5-oxopyrrolidin-2-yl]-N-cyclohexyl-N-prop-2-ynylpropanamide?
The InChIKey is IJJOAIBIUMZUGP-HSZRJFAPSA-N. The full InChI is InChI=1S/C23H29ClN2O2/c1-2-16-26(20-6-4-3-5-7-20)22(28)13-15-23(14-12-21(27)25-23)17-18-8-10-19(24)11-9-18/h1,8-11,20H,3-7,12-17H2,(H,25,27)/t23-/m1/s1.
What are the key properties of 3-[(2R)-2-[(4-chlorophenyl)methyl]-5-oxopyrrolidin-2-yl]-N-cyclohexyl-N-prop-2-ynylpropanamide?
3-[(2R)-2-[(4-chlorophenyl)methyl]-5-oxopyrrolidin-2-yl]-N-cyclohexyl-N-prop-2-ynylpropanamide has a molecular weight of 400.95 g/mol, XLogP of 4.11, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2R)-2-[(4-chlorophenyl)methyl]-5-oxopyrrolidin-2-yl]-N-cyclohexyl-N-prop-2-ynylpropanamide is sourced from PubChem (CID 42246066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).