(3S)-1-[(4-methylphenyl)methyl]-5-oxo-N-(4-piperidin-1-ylphenyl)pyrrolidine-3-carboxamide

C24H29N3O2 — CID 7409309

IUPAC(3S)-1-[(4-methylphenyl)methyl]-5-oxo-N-(4-piperidin-1-ylphenyl)pyrrolidine-3-carboxamide
SMILESCc1ccc(CN2C[C@@H](C(=O)Nc3ccc(N4CCCCC4)cc3)CC2=O)cc1
InChIInChI=1S/C24H29N3O2/c1-18-5-7-19(8-6-18)16-27-17-20(15-23(27)28)24(29)25-21-9-11-22(12-10-21)26-13-3-2-4-14-26/h5-12,20H,2-4,13-17H2,1H3,(H,25,29)/t20-/m0/s1
InChIKeyBRFULZBLIADKPK-FQEVSTJZSA-N
MW391.51 g/mol
LogP3.97
Rot. Bonds5

About (3S)-1-[(4-methylphenyl)methyl]-5-oxo-N-(4-piperidin-1-ylphenyl)pyrrolidine-3-carboxamide

(3S)-1-[(4-methylphenyl)methyl]-5-oxo-N-(4-piperidin-1-ylphenyl)pyrrolidine-3-carboxamide (PubChem CID 7409309) has the molecular formula C24H29N3O2 and a molecular weight of 391.51 g/mol. Its IUPAC name is (3S)-1-[(4-methylphenyl)methyl]-5-oxo-N-(4-piperidin-1-ylphenyl)pyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-1-[(4-methylphenyl)methyl]-5-oxo-N-(4-piperidin-1-ylphenyl)pyrrolidine-3-carboxamide
PubChem CID7409309
Molecular FormulaC24H29N3O2
Molecular Weight391.51 g/mol
Exact Mass391.23
IUPAC Name(3S)-1-[(4-methylphenyl)methyl]-5-oxo-N-(4-piperidin-1-ylphenyl)pyrrolidine-3-carboxamide
SMILESCc1ccc(CN2C[C@@H](C(=O)Nc3ccc(N4CCCCC4)cc3)CC2=O)cc1
InChIInChI=1S/C24H29N3O2/c1-18-5-7-19(8-6-18)16-27-17-20(15-23(27)28)24(29)25-21-9-11-22(12-10-21)26-13-3-2-4-14-26/h5-12,20H,2-4,13-17H2,1H3,(H,25,29)/t20-/m0/s1
InChIKeyBRFULZBLIADKPK-FQEVSTJZSA-N
XLogP3.97
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.51
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

(3S)-N-(4-fluorophenyl)-1-[(4-methylphenyl)methyl]-5-oxopyrrolidine-3-carboxamide
CID 7733138
(3S)-1-[(4-methoxyphenyl)methyl]-N-(4-methylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 93017840
N-(4-methoxyphenyl)-1-[(4-methylphenyl)methyl]-5-oxopyrrolidine-3-carboxamide
CID 51064472
N-(3,5-difluoro-4-pyrrolidin-1-ylphenyl)-1-[(4-methylphenyl)methyl]-5-oxopyrrolidine-3-carboxamide
CID 55891516
(3R)-1-benzyl-N-(4-morpholin-4-ylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 2506973
ethyl 4-[[(3R)-1-[(4-methylphenyl)methyl]-5-oxopyrrolidine-3-carbonyl]amino]benzoate
CID 8885474
(3R)-N-[4-(dimethylsulfamoyl)phenyl]-1-[(4-methylphenyl)methyl]-5-oxopyrrolidine-3-carboxamide
CID 9494959
(3R)-5-oxo-1-(2-phenylethyl)-N-(4-piperidin-1-ylphenyl)pyrrolidine-3-carboxamide
CID 7922412
3-[[1-[(4-methylphenyl)methyl]-5-oxopyrrolidine-3-carbonyl]amino]benzoic acid
CID 50928066
(3R)-N-[(1R)-1-[4-(cyclopropanecarbonylamino)phenyl]ethyl]-1-[(4-methylphenyl)methyl]-5-oxopyrrolidine-3-carboxamide
CID 38609347
N-(4-methoxyphenyl)-1-[(4-methoxyphenyl)methyl]-5-oxopyrrolidine-3-carboxamide
CID 46109700
(3S)-N-(4-amino-3,5-dichlorophenyl)-1-[(4-methylphenyl)methyl]-5-oxopyrrolidine-3-carboxamide
CID 51858383

Frequently Asked Questions

What is the IUPAC name of (3S)-1-[(4-methylphenyl)methyl]-5-oxo-N-(4-piperidin-1-ylphenyl)pyrrolidine-3-carboxamide?
The IUPAC name of (3S)-1-[(4-methylphenyl)methyl]-5-oxo-N-(4-piperidin-1-ylphenyl)pyrrolidine-3-carboxamide (CID 7409309) is (3S)-1-[(4-methylphenyl)methyl]-5-oxo-N-(4-piperidin-1-ylphenyl)pyrrolidine-3-carboxamide.
What is the SMILES notation for (3S)-1-[(4-methylphenyl)methyl]-5-oxo-N-(4-piperidin-1-ylphenyl)pyrrolidine-3-carboxamide?
The canonical SMILES for (3S)-1-[(4-methylphenyl)methyl]-5-oxo-N-(4-piperidin-1-ylphenyl)pyrrolidine-3-carboxamide is Cc1ccc(CN2C[C@@H](C(=O)Nc3ccc(N4CCCCC4)cc3)CC2=O)cc1.
What is the InChIKey of (3S)-1-[(4-methylphenyl)methyl]-5-oxo-N-(4-piperidin-1-ylphenyl)pyrrolidine-3-carboxamide?
The InChIKey is BRFULZBLIADKPK-FQEVSTJZSA-N. The full InChI is InChI=1S/C24H29N3O2/c1-18-5-7-19(8-6-18)16-27-17-20(15-23(27)28)24(29)25-21-9-11-22(12-10-21)26-13-3-2-4-14-26/h5-12,20H,2-4,13-17H2,1H3,(H,25,29)/t20-/m0/s1.
What are the key properties of (3S)-1-[(4-methylphenyl)methyl]-5-oxo-N-(4-piperidin-1-ylphenyl)pyrrolidine-3-carboxamide?
(3S)-1-[(4-methylphenyl)methyl]-5-oxo-N-(4-piperidin-1-ylphenyl)pyrrolidine-3-carboxamide has a molecular weight of 391.51 g/mol, XLogP of 3.97, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[(4-methylphenyl)methyl]-5-oxo-N-(4-piperidin-1-ylphenyl)pyrrolidine-3-carboxamide is sourced from PubChem (CID 7409309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).