(2S,4R)-N-[(3S)-1-(cyclopropylamino)-1,2-dioxopentan-3-yl]-1-[1-(trifluoromethyl)cyclopropanecarbonyl]-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxamide

C25H27F6N3O6S — CID 71577053

IUPAC(2S,4R)-N-[(3S)-1-(cyclopropylamino)-1,2-dioxopentan-3-yl]-1-[1-(trifluoromethyl)cyclopropanecarbonyl]-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxamide
SMILESCC[C@H](NC(=O)[C@@H]1C[C@@H](S(=O)(=O)c2ccccc2C(F)(F)F)CN1C(=O)C1(C(F)(F)F)CC1)C(=O)C(=O)NC1CC1
InChIInChI=1S/C25H27F6N3O6S/c1-2-16(19(35)21(37)32-13-7-8-13)33-20(36)17-11-14(12-34(17)22(38)23(9-10-23)25(29,30)31)41(39,40)18-6-4-3-5-15(18)24(26,27)28/h3-6,13-14,16-17H,2,7-12H2,1H3,(H,32,37)(H,33,36)/t14-,16+,17+/m1/s1
InChIKeyOFTRFOHEJXRION-PVAVHDDUSA-N
MW611.56 g/mol
LogP2.53
Rot. Bonds9

About (2S,4R)-N-[(3S)-1-(cyclopropylamino)-1,2-dioxopentan-3-yl]-1-[1-(trifluoromethyl)cyclopropanecarbonyl]-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxamide

(2S,4R)-N-[(3S)-1-(cyclopropylamino)-1,2-dioxopentan-3-yl]-1-[1-(trifluoromethyl)cyclopropanecarbonyl]-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxamide (PubChem CID 71577053) has the molecular formula C25H27F6N3O6S and a molecular weight of 611.56 g/mol. Its IUPAC name is (2S,4R)-N-[(3S)-1-(cyclopropylamino)-1,2-dioxopentan-3-yl]-1-[1-(trifluoromethyl)cyclopropanecarbonyl]-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-N-[(3S)-1-(cyclopropylamino)-1,2-dioxopentan-3-yl]-1-[1-(trifluoromethyl)cyclopropanecarbonyl]-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxamide
PubChem CID71577053
Molecular FormulaC25H27F6N3O6S
Molecular Weight611.56 g/mol
Exact Mass611.15
IUPAC Name(2S,4R)-N-[(3S)-1-(cyclopropylamino)-1,2-dioxopentan-3-yl]-1-[1-(trifluoromethyl)cyclopropanecarbonyl]-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxamide
SMILESCC[C@H](NC(=O)[C@@H]1C[C@@H](S(=O)(=O)c2ccccc2C(F)(F)F)CN1C(=O)C1(C(F)(F)F)CC1)C(=O)C(=O)NC1CC1
InChIInChI=1S/C25H27F6N3O6S/c1-2-16(19(35)21(37)32-13-7-8-13)33-20(36)17-11-14(12-34(17)22(38)23(9-10-23)25(29,30)31)41(39,40)18-6-4-3-5-15(18)24(26,27)28/h3-6,13-14,16-17H,2,7-12H2,1H3,(H,32,37)(H,33,36)/t14-,16+,17+/m1/s1
InChIKeyOFTRFOHEJXRION-PVAVHDDUSA-N
XLogP2.53
TPSA129.72 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500611.56
LogP ≤ 52.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (2S,4R)-N-[(3S)-1-(cyclopropylamino)-1,2-dioxopentan-3-yl]-1-[1-(trifluoromethyl)cyclopropanecarbonyl]-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Vby-825
CID 70945511
(2S,4R)-N-(1-cyanocyclopropyl)-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxamide
CID 46946224
(2S,4R)-tert-butyl 2-((S)-1-(cyclopropylamino)-1,2-dioxopentan-3-ylcarbamoyl)-4-(2,4-dimethylphenylsulfonyl)pyrrolidine-1-carboxylate
CID 71577130
(2S,4R)-N-(1-cyanocyclopropyl)-1-(1-(piperidin-1-yl)cyclopropanecarbonyl)-4-(3-(trifluoromethyl)phenylsulfonyl)pyrrolidine-2-carboxamide
CID 71711362
(2S,4R)-N-(1-methanimidoylcyclopropyl)-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidin-1-ium-2-carboxamide
CID 78225550
(2s,4r)-N-[1-(Iminomethyl)cyclopropyl]-4-[2-(Trifluoromethyl)phenyl]sulfonyl-Pyrrolidine-2-Carboxamide
CID 78225551
(3S)-N-cyclopropyl-3-[[(2R)-3-(cyclopropylmethylsulfonyl)-2-[[(1S)-2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]amino]propyl]amino]-2-oxopentanamide
CID 178314652
(2S,4R)-N-[1-[amino(sulfanyl)methyl]cyclopropyl]-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxamide
CID 71819707
N-(1-methanimidoylcyclopropyl)-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxamide
CID 139033501
3-[[3-(benzenesulfonyl)-2-[[2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]amino]propanoyl]amino]-N-cyclopropyl-2-oxopentanamide
CID 11959773
(3S)-3-[[(2R)-3-(benzenesulfonyl)-2-[[(1S)-2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]amino]propanoyl]amino]-N-cyclopropyl-2-oxopentanamide
CID 11959866
(2S,4R)-N-(1-cyanocyclopropyl)-4-[4-(2,4-difluorophenyl)-2-(trifluoromethyl)phenyl]sulfonyl-1-(1-methylcyclopropanecarbonyl)pyrrolidine-2-carboxamide
CID 46945612

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-N-[(3S)-1-(cyclopropylamino)-1,2-dioxopentan-3-yl]-1-[1-(trifluoromethyl)cyclopropanecarbonyl]-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-N-[(3S)-1-(cyclopropylamino)-1,2-dioxopentan-3-yl]-1-[1-(trifluoromethyl)cyclopropanecarbonyl]-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxamide (CID 71577053) is (2S,4R)-N-[(3S)-1-(cyclopropylamino)-1,2-dioxopentan-3-yl]-1-[1-(trifluoromethyl)cyclopropanecarbonyl]-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4R)-N-[(3S)-1-(cyclopropylamino)-1,2-dioxopentan-3-yl]-1-[1-(trifluoromethyl)cyclopropanecarbonyl]-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-N-[(3S)-1-(cyclopropylamino)-1,2-dioxopentan-3-yl]-1-[1-(trifluoromethyl)cyclopropanecarbonyl]-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxamide is CC[C@H](NC(=O)[C@@H]1C[C@@H](S(=O)(=O)c2ccccc2C(F)(F)F)CN1C(=O)C1(C(F)(F)F)CC1)C(=O)C(=O)NC1CC1.
What is the InChIKey of (2S,4R)-N-[(3S)-1-(cyclopropylamino)-1,2-dioxopentan-3-yl]-1-[1-(trifluoromethyl)cyclopropanecarbonyl]-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxamide?
The InChIKey is OFTRFOHEJXRION-PVAVHDDUSA-N. The full InChI is InChI=1S/C25H27F6N3O6S/c1-2-16(19(35)21(37)32-13-7-8-13)33-20(36)17-11-14(12-34(17)22(38)23(9-10-23)25(29,30)31)41(39,40)18-6-4-3-5-15(18)24(26,27)28/h3-6,13-14,16-17H,2,7-12H2,1H3,(H,32,37)(H,33,36)/t14-,16+,17+/m1/s1.
What are the key properties of (2S,4R)-N-[(3S)-1-(cyclopropylamino)-1,2-dioxopentan-3-yl]-1-[1-(trifluoromethyl)cyclopropanecarbonyl]-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxamide?
(2S,4R)-N-[(3S)-1-(cyclopropylamino)-1,2-dioxopentan-3-yl]-1-[1-(trifluoromethyl)cyclopropanecarbonyl]-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxamide has a molecular weight of 611.56 g/mol, XLogP of 2.53, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-N-[(3S)-1-(cyclopropylamino)-1,2-dioxopentan-3-yl]-1-[1-(trifluoromethyl)cyclopropanecarbonyl]-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxamide is sourced from PubChem (CID 71577053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).