(3S,4S)-1-(3-chlorobenzoyl)-N-[(4-fluorophenyl)methyl]-4-(3-methoxyphenyl)pyrrolidine-3-carboxamide

C26H24ClFN2O3 — CID 93150934

IUPAC(3S,4S)-1-(3-chlorobenzoyl)-N-[(4-fluorophenyl)methyl]-4-(3-methoxyphenyl)pyrrolidine-3-carboxamide
SMILESCOc1cccc([C@H]2CN(C(=O)c3cccc(Cl)c3)C[C@H]2C(=O)NCc2ccc(F)cc2)c1
InChIInChI=1S/C26H24ClFN2O3/c1-33-22-7-3-4-18(13-22)23-15-30(26(32)19-5-2-6-20(27)12-19)16-24(23)25(31)29-14-17-8-10-21(28)11-9-17/h2-13,23-24H,14-16H2,1H3,(H,29,31)/t23-,24-/m1/s1
InChIKeyKLXOJDDCNQZEQI-DNQXCXABSA-N
MW466.94 g/mol
LogP4.66
Rot. Bonds6

About (3S,4S)-1-(3-chlorobenzoyl)-N-[(4-fluorophenyl)methyl]-4-(3-methoxyphenyl)pyrrolidine-3-carboxamide

(3S,4S)-1-(3-chlorobenzoyl)-N-[(4-fluorophenyl)methyl]-4-(3-methoxyphenyl)pyrrolidine-3-carboxamide (PubChem CID 93150934) has the molecular formula C26H24ClFN2O3 and a molecular weight of 466.94 g/mol. Its IUPAC name is (3S,4S)-1-(3-chlorobenzoyl)-N-[(4-fluorophenyl)methyl]-4-(3-methoxyphenyl)pyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3S,4S)-1-(3-chlorobenzoyl)-N-[(4-fluorophenyl)methyl]-4-(3-methoxyphenyl)pyrrolidine-3-carboxamide
PubChem CID93150934
Molecular FormulaC26H24ClFN2O3
Molecular Weight466.94 g/mol
Exact Mass466.15
IUPAC Name(3S,4S)-1-(3-chlorobenzoyl)-N-[(4-fluorophenyl)methyl]-4-(3-methoxyphenyl)pyrrolidine-3-carboxamide
SMILESCOc1cccc([C@H]2CN(C(=O)c3cccc(Cl)c3)C[C@H]2C(=O)NCc2ccc(F)cc2)c1
InChIInChI=1S/C26H24ClFN2O3/c1-33-22-7-3-4-18(13-22)23-15-30(26(32)19-5-2-6-20(27)12-19)16-24(23)25(31)29-14-17-8-10-21(28)11-9-17/h2-13,23-24H,14-16H2,1H3,(H,29,31)/t23-,24-/m1/s1
InChIKeyKLXOJDDCNQZEQI-DNQXCXABSA-N
XLogP4.66
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.94
LogP ≤ 54.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(3-chlorobenzoyl)-4-(3-methoxyphenyl)-N-(pyridin-4-ylmethyl)pyrrolidine-3-carboxamide
CID 42682013
1-(3-chlorobenzoyl)-4-(2,4-dimethoxyphenyl)-N-[(4-fluorophenyl)methyl]pyrrolidine-3-carboxamide
CID 42681723
1-(3-chlorobenzoyl)-N-[(4-fluorophenyl)methyl]-4-phenylpyrrolidine-3-carboxamide
CID 42680151
(3S,4S)-1-(3-chlorobenzoyl)-N-[(4-fluorophenyl)methyl]-4-(3,4,5-trimethoxyphenyl)pyrrolidine-3-carboxamide
CID 93150036
1-(3-chlorobenzoyl)-4-(2,3-dimethoxyphenyl)-N-[(4-fluorophenyl)methyl]pyrrolidine-3-carboxamide
CID 42681210
1-(2-fluorobenzoyl)-N-[(4-fluorophenyl)methyl]-4-(3-methoxyphenyl)pyrrolidine-3-carboxamide
CID 42680876
N-benzyl-1-(4-chlorobenzoyl)-4-(3-methoxyphenyl)pyrrolidine-3-carboxamide
CID 42680858
(3S,4R)-1-(cyclopentanecarbonyl)-N-[(4-fluorophenyl)methyl]-4-(3-methoxyphenyl)pyrrolidine-3-carboxamide
CID 93150921
(3R,4S)-N-benzyl-1-(3-chlorobenzoyl)-4-(2,4-dimethoxyphenyl)pyrrolidine-3-carboxamide
CID 93154143
(3R,4R)-N-[(4-fluorophenyl)methyl]-1-(4-methoxybenzoyl)-4-phenylpyrrolidine-3-carboxamide
CID 93148499
(3S,4S)-1-benzoyl-N-[(4-fluorophenyl)methyl]-4-(4-methoxyphenyl)pyrrolidine-3-carboxamide
CID 93148791
(3R,4S)-N-benzyl-1-(3-chlorobenzoyl)-4-(2,5-dimethoxyphenyl)pyrrolidine-3-carboxamide
CID 93150560

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-1-(3-chlorobenzoyl)-N-[(4-fluorophenyl)methyl]-4-(3-methoxyphenyl)pyrrolidine-3-carboxamide?
The IUPAC name of (3S,4S)-1-(3-chlorobenzoyl)-N-[(4-fluorophenyl)methyl]-4-(3-methoxyphenyl)pyrrolidine-3-carboxamide (CID 93150934) is (3S,4S)-1-(3-chlorobenzoyl)-N-[(4-fluorophenyl)methyl]-4-(3-methoxyphenyl)pyrrolidine-3-carboxamide.
What is the SMILES notation for (3S,4S)-1-(3-chlorobenzoyl)-N-[(4-fluorophenyl)methyl]-4-(3-methoxyphenyl)pyrrolidine-3-carboxamide?
The canonical SMILES for (3S,4S)-1-(3-chlorobenzoyl)-N-[(4-fluorophenyl)methyl]-4-(3-methoxyphenyl)pyrrolidine-3-carboxamide is COc1cccc([C@H]2CN(C(=O)c3cccc(Cl)c3)C[C@H]2C(=O)NCc2ccc(F)cc2)c1.
What is the InChIKey of (3S,4S)-1-(3-chlorobenzoyl)-N-[(4-fluorophenyl)methyl]-4-(3-methoxyphenyl)pyrrolidine-3-carboxamide?
The InChIKey is KLXOJDDCNQZEQI-DNQXCXABSA-N. The full InChI is InChI=1S/C26H24ClFN2O3/c1-33-22-7-3-4-18(13-22)23-15-30(26(32)19-5-2-6-20(27)12-19)16-24(23)25(31)29-14-17-8-10-21(28)11-9-17/h2-13,23-24H,14-16H2,1H3,(H,29,31)/t23-,24-/m1/s1.
What are the key properties of (3S,4S)-1-(3-chlorobenzoyl)-N-[(4-fluorophenyl)methyl]-4-(3-methoxyphenyl)pyrrolidine-3-carboxamide?
(3S,4S)-1-(3-chlorobenzoyl)-N-[(4-fluorophenyl)methyl]-4-(3-methoxyphenyl)pyrrolidine-3-carboxamide has a molecular weight of 466.94 g/mol, XLogP of 4.66, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-1-(3-chlorobenzoyl)-N-[(4-fluorophenyl)methyl]-4-(3-methoxyphenyl)pyrrolidine-3-carboxamide is sourced from PubChem (CID 93150934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).