(3S,4R)-1-(4-chlorobenzoyl)-N-(cyclopropylmethyl)-4-(2-methylphenyl)pyrrolidine-3-carboxamide

C23H25ClN2O2 — CID 93152077

IUPAC(3S,4R)-1-(4-chlorobenzoyl)-N-(cyclopropylmethyl)-4-(2-methylphenyl)pyrrolidine-3-carboxamide
SMILESCc1ccccc1[C@@H]1CN(C(=O)c2ccc(Cl)cc2)C[C@H]1C(=O)NCC1CC1
InChIInChI=1S/C23H25ClN2O2/c1-15-4-2-3-5-19(15)20-13-26(23(28)17-8-10-18(24)11-9-17)14-21(20)22(27)25-12-16-6-7-16/h2-5,8-11,16,20-21H,6-7,12-14H2,1H3,(H,25,27)/t20-,21+/m0/s1
InChIKeyIUDSRDFABOSQOX-LEWJYISDSA-N
MW396.92 g/mol
LogP4.03
Rot. Bonds5

About (3S,4R)-1-(4-chlorobenzoyl)-N-(cyclopropylmethyl)-4-(2-methylphenyl)pyrrolidine-3-carboxamide

(3S,4R)-1-(4-chlorobenzoyl)-N-(cyclopropylmethyl)-4-(2-methylphenyl)pyrrolidine-3-carboxamide (PubChem CID 93152077) has the molecular formula C23H25ClN2O2 and a molecular weight of 396.92 g/mol. Its IUPAC name is (3S,4R)-1-(4-chlorobenzoyl)-N-(cyclopropylmethyl)-4-(2-methylphenyl)pyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3S,4R)-1-(4-chlorobenzoyl)-N-(cyclopropylmethyl)-4-(2-methylphenyl)pyrrolidine-3-carboxamide
PubChem CID93152077
Molecular FormulaC23H25ClN2O2
Molecular Weight396.92 g/mol
Exact Mass396.16
IUPAC Name(3S,4R)-1-(4-chlorobenzoyl)-N-(cyclopropylmethyl)-4-(2-methylphenyl)pyrrolidine-3-carboxamide
SMILESCc1ccccc1[C@@H]1CN(C(=O)c2ccc(Cl)cc2)C[C@H]1C(=O)NCC1CC1
InChIInChI=1S/C23H25ClN2O2/c1-15-4-2-3-5-19(15)20-13-26(23(28)17-8-10-18(24)11-9-17)14-21(20)22(27)25-12-16-6-7-16/h2-5,8-11,16,20-21H,6-7,12-14H2,1H3,(H,25,27)/t20-,21+/m0/s1
InChIKeyIUDSRDFABOSQOX-LEWJYISDSA-N
XLogP4.03
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.92
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(3R,4S)-N-(cyclopropylmethyl)-1-(3-methoxybenzoyl)-4-(2-methylphenyl)pyrrolidine-3-carboxamide
CID 93152080
N-(cyclopropylmethyl)-1-(4-methoxybenzoyl)-4-(2-methoxyphenyl)pyrrolidine-3-carboxamide
CID 42828357
(3S,4S)-N-(cyclopropylmethyl)-1-(4-fluorobenzoyl)-4-(2-methoxyphenyl)pyrrolidine-3-carboxamide
CID 93151900
N-(cyclopropylmethyl)-1-(4-fluorobenzoyl)-4-(2-methoxyphenyl)pyrrolidine-3-carboxamide
CID 42681040
(3S,4S)-1-(4-methylbenzoyl)-4-(2-methylphenyl)-N-propylpyrrolidine-3-carboxamide
CID 93152035
1-benzoyl-N-(cyclopropylmethyl)-4-phenylpyrrolidine-3-carboxamide
CID 42680162
(3S,4S)-1-benzoyl-N-(cyclopropylmethyl)-4-(2,3-dimethoxyphenyl)pyrrolidine-3-carboxamide
CID 93152374
(3R,4R)-1-(4-chlorobenzoyl)-N-(cyclopropylmethyl)-4-[3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide
CID 93149108
1-(4-chlorobenzoyl)-4-(2-methoxyphenyl)-N-(3-methylbutyl)pyrrolidine-3-carboxamide
CID 42829644
1-benzoyl-N-(cyclopropylmethyl)-4-(4-methoxyphenyl)pyrrolidine-3-carboxamide
CID 42825879
(3R,4S)-1-(2-chlorobenzoyl)-4-(2-methylphenyl)-N-propylpyrrolidine-3-carboxamide
CID 93152032
N-(cyclopropylmethyl)-4-(2,4-dimethoxyphenyl)-1-(4-methoxybenzoyl)pyrrolidine-3-carboxamide
CID 42681947

Frequently Asked Questions

What is the IUPAC name of (3S,4R)-1-(4-chlorobenzoyl)-N-(cyclopropylmethyl)-4-(2-methylphenyl)pyrrolidine-3-carboxamide?
The IUPAC name of (3S,4R)-1-(4-chlorobenzoyl)-N-(cyclopropylmethyl)-4-(2-methylphenyl)pyrrolidine-3-carboxamide (CID 93152077) is (3S,4R)-1-(4-chlorobenzoyl)-N-(cyclopropylmethyl)-4-(2-methylphenyl)pyrrolidine-3-carboxamide.
What is the SMILES notation for (3S,4R)-1-(4-chlorobenzoyl)-N-(cyclopropylmethyl)-4-(2-methylphenyl)pyrrolidine-3-carboxamide?
The canonical SMILES for (3S,4R)-1-(4-chlorobenzoyl)-N-(cyclopropylmethyl)-4-(2-methylphenyl)pyrrolidine-3-carboxamide is Cc1ccccc1[C@@H]1CN(C(=O)c2ccc(Cl)cc2)C[C@H]1C(=O)NCC1CC1.
What is the InChIKey of (3S,4R)-1-(4-chlorobenzoyl)-N-(cyclopropylmethyl)-4-(2-methylphenyl)pyrrolidine-3-carboxamide?
The InChIKey is IUDSRDFABOSQOX-LEWJYISDSA-N. The full InChI is InChI=1S/C23H25ClN2O2/c1-15-4-2-3-5-19(15)20-13-26(23(28)17-8-10-18(24)11-9-17)14-21(20)22(27)25-12-16-6-7-16/h2-5,8-11,16,20-21H,6-7,12-14H2,1H3,(H,25,27)/t20-,21+/m0/s1.
What are the key properties of (3S,4R)-1-(4-chlorobenzoyl)-N-(cyclopropylmethyl)-4-(2-methylphenyl)pyrrolidine-3-carboxamide?
(3S,4R)-1-(4-chlorobenzoyl)-N-(cyclopropylmethyl)-4-(2-methylphenyl)pyrrolidine-3-carboxamide has a molecular weight of 396.92 g/mol, XLogP of 4.03, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-1-(4-chlorobenzoyl)-N-(cyclopropylmethyl)-4-(2-methylphenyl)pyrrolidine-3-carboxamide is sourced from PubChem (CID 93152077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).