(3S,4S)-1-(4-chlorobenzoyl)-N,N-diethyl-4-phenylpyrrolidine-3-carboxamide

C22H25ClN2O2 — CID 93148612

IUPAC(3S,4S)-1-(4-chlorobenzoyl)-N,N-diethyl-4-phenylpyrrolidine-3-carboxamide
SMILESCCN(CC)C(=O)[C@@H]1CN(C(=O)c2ccc(Cl)cc2)C[C@@H]1c1ccccc1
InChIInChI=1S/C22H25ClN2O2/c1-3-24(4-2)22(27)20-15-25(14-19(20)16-8-6-5-7-9-16)21(26)17-10-12-18(23)13-11-17/h5-13,19-20H,3-4,14-15H2,1-2H3/t19-,20-/m1/s1
InChIKeyKFDISLNDWSUYEE-WOJBJXKFSA-N
MW384.91 g/mol
LogP4.06
Rot. Bonds5

About (3S,4S)-1-(4-chlorobenzoyl)-N,N-diethyl-4-phenylpyrrolidine-3-carboxamide

(3S,4S)-1-(4-chlorobenzoyl)-N,N-diethyl-4-phenylpyrrolidine-3-carboxamide (PubChem CID 93148612) has the molecular formula C22H25ClN2O2 and a molecular weight of 384.91 g/mol. Its IUPAC name is (3S,4S)-1-(4-chlorobenzoyl)-N,N-diethyl-4-phenylpyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3S,4S)-1-(4-chlorobenzoyl)-N,N-diethyl-4-phenylpyrrolidine-3-carboxamide
PubChem CID93148612
Molecular FormulaC22H25ClN2O2
Molecular Weight384.91 g/mol
Exact Mass384.16
IUPAC Name(3S,4S)-1-(4-chlorobenzoyl)-N,N-diethyl-4-phenylpyrrolidine-3-carboxamide
SMILESCCN(CC)C(=O)[C@@H]1CN(C(=O)c2ccc(Cl)cc2)C[C@@H]1c1ccccc1
InChIInChI=1S/C22H25ClN2O2/c1-3-24(4-2)22(27)20-15-25(14-19(20)16-8-6-5-7-9-16)21(26)17-10-12-18(23)13-11-17/h5-13,19-20H,3-4,14-15H2,1-2H3/t19-,20-/m1/s1
InChIKeyKFDISLNDWSUYEE-WOJBJXKFSA-N
XLogP4.06
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.91
LogP ≤ 54.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-benzoyl-N,N-diethyl-4-(4-methoxyphenyl)pyrrolidine-3-carboxamide
CID 42680303
(3S,4S)-1-(4-chlorobenzoyl)-4-phenyl-N-propylpyrrolidine-3-carboxamide
CID 93148484
1-benzoyl-N,N-diethyl-4-(3-methoxyphenyl)pyrrolidine-3-carboxamide
CID 42830442
N,N-diethyl-1-(4-fluorobenzoyl)-4-(4-methoxyphenyl)pyrrolidine-3-carboxamide
CID 42680299
(3R,4R)-1-(4-chlorobenzoyl)-N-(2-methoxyethyl)-4-phenylpyrrolidine-3-carboxamide
CID 93148423
[(3R,4S)-1-(4-chlorobenzoyl)-4-phenylpyrrolidin-3-yl]-morpholin-4-ylmethanone
CID 93148565
(3R,4S)-N,N-diethyl-1-(3-methoxybenzoyl)-4-(3-methoxyphenyl)pyrrolidine-3-carboxamide
CID 93154389
1-(4-chlorobenzoyl)-N,N-diethylpiperidine-4-carboxamide
CID 17119192
(3S,4R)-1-(3-chlorobenzoyl)-4-phenylpyrrolidine-3-carboxylic acid
CID 166330987
1-benzoyl-N-ethyl-N-methyl-4-[3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide
CID 42680419
N-benzyl-1-(4-chlorobenzoyl)-4-(3-methoxyphenyl)pyrrolidine-3-carboxamide
CID 42680858
(3S,4R)-N-butyl-1-(4-chlorobenzoyl)-4-(4-fluorophenyl)pyrrolidine-3-carboxamide
CID 93151579

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-1-(4-chlorobenzoyl)-N,N-diethyl-4-phenylpyrrolidine-3-carboxamide?
The IUPAC name of (3S,4S)-1-(4-chlorobenzoyl)-N,N-diethyl-4-phenylpyrrolidine-3-carboxamide (CID 93148612) is (3S,4S)-1-(4-chlorobenzoyl)-N,N-diethyl-4-phenylpyrrolidine-3-carboxamide.
What is the SMILES notation for (3S,4S)-1-(4-chlorobenzoyl)-N,N-diethyl-4-phenylpyrrolidine-3-carboxamide?
The canonical SMILES for (3S,4S)-1-(4-chlorobenzoyl)-N,N-diethyl-4-phenylpyrrolidine-3-carboxamide is CCN(CC)C(=O)[C@@H]1CN(C(=O)c2ccc(Cl)cc2)C[C@@H]1c1ccccc1.
What is the InChIKey of (3S,4S)-1-(4-chlorobenzoyl)-N,N-diethyl-4-phenylpyrrolidine-3-carboxamide?
The InChIKey is KFDISLNDWSUYEE-WOJBJXKFSA-N. The full InChI is InChI=1S/C22H25ClN2O2/c1-3-24(4-2)22(27)20-15-25(14-19(20)16-8-6-5-7-9-16)21(26)17-10-12-18(23)13-11-17/h5-13,19-20H,3-4,14-15H2,1-2H3/t19-,20-/m1/s1.
What are the key properties of (3S,4S)-1-(4-chlorobenzoyl)-N,N-diethyl-4-phenylpyrrolidine-3-carboxamide?
(3S,4S)-1-(4-chlorobenzoyl)-N,N-diethyl-4-phenylpyrrolidine-3-carboxamide has a molecular weight of 384.91 g/mol, XLogP of 4.06, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-1-(4-chlorobenzoyl)-N,N-diethyl-4-phenylpyrrolidine-3-carboxamide is sourced from PubChem (CID 93148612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).