(3R,4S)-1-(4-chlorophenyl)sulfonyl-N-(3-methoxypropyl)-4-[3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide

C22H24ClF3N2O4S — CID 93149402

IUPAC(3R,4S)-1-(4-chlorophenyl)sulfonyl-N-(3-methoxypropyl)-4-[3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide
SMILESCOCCCNC(=O)[C@H]1CN(S(=O)(=O)c2ccc(Cl)cc2)C[C@@H]1c1cccc(C(F)(F)F)c1
InChIInChI=1S/C22H24ClF3N2O4S/c1-32-11-3-10-27-21(29)20-14-28(33(30,31)18-8-6-17(23)7-9-18)13-19(20)15-4-2-5-16(12-15)22(24,25)26/h2,4-9,12,19-20H,3,10-11,13-14H2,1H3,(H,27,29)/t19-,20+/m1/s1
InChIKeySYFREJFHAUHMIQ-UXHICEINSA-N
MW504.96 g/mol
LogP3.92
Rot. Bonds8

About (3R,4S)-1-(4-chlorophenyl)sulfonyl-N-(3-methoxypropyl)-4-[3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide

(3R,4S)-1-(4-chlorophenyl)sulfonyl-N-(3-methoxypropyl)-4-[3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide (PubChem CID 93149402) has the molecular formula C22H24ClF3N2O4S and a molecular weight of 504.96 g/mol. Its IUPAC name is (3R,4S)-1-(4-chlorophenyl)sulfonyl-N-(3-methoxypropyl)-4-[3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3R,4S)-1-(4-chlorophenyl)sulfonyl-N-(3-methoxypropyl)-4-[3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide
PubChem CID93149402
Molecular FormulaC22H24ClF3N2O4S
Molecular Weight504.96 g/mol
Exact Mass504.11
IUPAC Name(3R,4S)-1-(4-chlorophenyl)sulfonyl-N-(3-methoxypropyl)-4-[3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide
SMILESCOCCCNC(=O)[C@H]1CN(S(=O)(=O)c2ccc(Cl)cc2)C[C@@H]1c1cccc(C(F)(F)F)c1
InChIInChI=1S/C22H24ClF3N2O4S/c1-32-11-3-10-27-21(29)20-14-28(33(30,31)18-8-6-17(23)7-9-18)13-19(20)15-4-2-5-16(12-15)22(24,25)26/h2,4-9,12,19-20H,3,10-11,13-14H2,1H3,(H,27,29)/t19-,20+/m1/s1
InChIKeySYFREJFHAUHMIQ-UXHICEINSA-N
XLogP3.92
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.96
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(3R,4S)-N-benzyl-1-(4-chlorophenyl)sulfonyl-4-[3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide
CID 98192803
1-(benzenesulfonyl)-4-(3-methoxyphenyl)-N-(3-methoxypropyl)pyrrolidine-3-carboxamide
CID 42826803
1-(2-fluorobenzoyl)-N-(3-methoxypropyl)-4-[3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide
CID 71956432
N-(3-methoxypropyl)-1-[3-(trifluoromethyl)phenyl]sulfonylpiperidine-4-carboxamide
CID 24686101
1-(1,3-benzodioxole-5-carbonyl)-N-(3-methoxypropyl)-4-[3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide
CID 42680356
(3R,4S)-1-(benzenesulfonyl)-4-(2,4-dimethoxyphenyl)-N-(3-methoxypropyl)pyrrolidine-3-carboxamide
CID 93154574
(3S,4R)-1-(4-chlorophenyl)sulfonyl-N-(3-methylbutyl)-4-(3,4,5-trimethoxyphenyl)pyrrolidine-3-carboxamide
CID 129423466
(3R,4R)-1-(4-chlorobenzoyl)-N-(cyclopropylmethyl)-4-[3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide
CID 93149108
N-butyl-1-(cyclopropanecarbonyl)-4-[3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide
CID 42680394
N-butyl-1-(3,3-dimethylbutanoyl)-4-[3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide
CID 42825952
(3S,4R)-N-(3-methylbutyl)-1-(2-methylpropanoyl)-4-[3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide
CID 93149126
(3R,4R)-N-butyl-4-(4-fluorophenyl)-1-(4-methoxyphenyl)sulfonylpyrrolidine-3-carboxamide
CID 129428725

Frequently Asked Questions

What is the IUPAC name of (3R,4S)-1-(4-chlorophenyl)sulfonyl-N-(3-methoxypropyl)-4-[3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide?
The IUPAC name of (3R,4S)-1-(4-chlorophenyl)sulfonyl-N-(3-methoxypropyl)-4-[3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide (CID 93149402) is (3R,4S)-1-(4-chlorophenyl)sulfonyl-N-(3-methoxypropyl)-4-[3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide.
What is the SMILES notation for (3R,4S)-1-(4-chlorophenyl)sulfonyl-N-(3-methoxypropyl)-4-[3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide?
The canonical SMILES for (3R,4S)-1-(4-chlorophenyl)sulfonyl-N-(3-methoxypropyl)-4-[3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide is COCCCNC(=O)[C@H]1CN(S(=O)(=O)c2ccc(Cl)cc2)C[C@@H]1c1cccc(C(F)(F)F)c1.
What is the InChIKey of (3R,4S)-1-(4-chlorophenyl)sulfonyl-N-(3-methoxypropyl)-4-[3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide?
The InChIKey is SYFREJFHAUHMIQ-UXHICEINSA-N. The full InChI is InChI=1S/C22H24ClF3N2O4S/c1-32-11-3-10-27-21(29)20-14-28(33(30,31)18-8-6-17(23)7-9-18)13-19(20)15-4-2-5-16(12-15)22(24,25)26/h2,4-9,12,19-20H,3,10-11,13-14H2,1H3,(H,27,29)/t19-,20+/m1/s1.
What are the key properties of (3R,4S)-1-(4-chlorophenyl)sulfonyl-N-(3-methoxypropyl)-4-[3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide?
(3R,4S)-1-(4-chlorophenyl)sulfonyl-N-(3-methoxypropyl)-4-[3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide has a molecular weight of 504.96 g/mol, XLogP of 3.92, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-1-(4-chlorophenyl)sulfonyl-N-(3-methoxypropyl)-4-[3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide is sourced from PubChem (CID 93149402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).