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

C25H27F6N3O6S — CID 140608875

IUPAC2-[(3S)-1-(cyclopropylamino)-1,2-dioxopentan-3-yl]-1-[1-(trifluoromethyl)cyclopropanecarbonyl]-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxamide
SMILESCC[C@H](C(=O)C(=O)NC1CC1)C1(C(N)=O)CC(S(=O)(=O)c2ccccc2C(F)(F)F)CN1C(=O)C1(C(F)(F)F)CC1
InChIInChI=1S/C25H27F6N3O6S/c1-2-15(18(35)19(36)33-13-7-8-13)23(20(32)37)11-14(12-34(23)21(38)22(9-10-22)25(29,30)31)41(39,40)17-6-4-3-5-16(17)24(26,27)28/h3-6,13-15H,2,7-12H2,1H3,(H2,32,37)(H,33,36)/t14?,15-,23?/m1/s1
InChIKeyNCDXPEVZNHUKDG-UVOCGCJZSA-N
MW611.56 g/mol
LogP2.52
Rot. Bonds9

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

2-[(3S)-1-(cyclopropylamino)-1,2-dioxopentan-3-yl]-1-[1-(trifluoromethyl)cyclopropanecarbonyl]-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxamide (PubChem CID 140608875) has the molecular formula C25H27F6N3O6S and a molecular weight of 611.56 g/mol. Its IUPAC name is 2-[(3S)-1-(cyclopropylamino)-1,2-dioxopentan-3-yl]-1-[1-(trifluoromethyl)cyclopropanecarbonyl]-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxamide.

Molecular Properties

Compound Name2-[(3S)-1-(cyclopropylamino)-1,2-dioxopentan-3-yl]-1-[1-(trifluoromethyl)cyclopropanecarbonyl]-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxamide
PubChem CID140608875
Molecular FormulaC25H27F6N3O6S
Molecular Weight611.56 g/mol
Exact Mass611.15
IUPAC Name2-[(3S)-1-(cyclopropylamino)-1,2-dioxopentan-3-yl]-1-[1-(trifluoromethyl)cyclopropanecarbonyl]-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxamide
SMILESCC[C@H](C(=O)C(=O)NC1CC1)C1(C(N)=O)CC(S(=O)(=O)c2ccccc2C(F)(F)F)CN1C(=O)C1(C(F)(F)F)CC1
InChIInChI=1S/C25H27F6N3O6S/c1-2-15(18(35)19(36)33-13-7-8-13)23(20(32)37)11-14(12-34(23)21(38)22(9-10-22)25(29,30)31)41(39,40)17-6-4-3-5-16(17)24(26,27)28/h3-6,13-15H,2,7-12H2,1H3,(H2,32,37)(H,33,36)/t14?,15-,23?/m1/s1
InChIKeyNCDXPEVZNHUKDG-UVOCGCJZSA-N
XLogP2.52
TPSA143.71 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500611.56
LogP ≤ 52.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(3S)-1-(cyclopropylamino)-1,2-dioxopentan-3-yl]-1-[1-(trifluoromethyl)cyclopropanecarbonyl]-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxamide?
The IUPAC name of 2-[(3S)-1-(cyclopropylamino)-1,2-dioxopentan-3-yl]-1-[1-(trifluoromethyl)cyclopropanecarbonyl]-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxamide (CID 140608875) is 2-[(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 2-[(3S)-1-(cyclopropylamino)-1,2-dioxopentan-3-yl]-1-[1-(trifluoromethyl)cyclopropanecarbonyl]-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxamide?
The canonical SMILES for 2-[(3S)-1-(cyclopropylamino)-1,2-dioxopentan-3-yl]-1-[1-(trifluoromethyl)cyclopropanecarbonyl]-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxamide is CC[C@H](C(=O)C(=O)NC1CC1)C1(C(N)=O)CC(S(=O)(=O)c2ccccc2C(F)(F)F)CN1C(=O)C1(C(F)(F)F)CC1.
What is the InChIKey of 2-[(3S)-1-(cyclopropylamino)-1,2-dioxopentan-3-yl]-1-[1-(trifluoromethyl)cyclopropanecarbonyl]-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxamide?
The InChIKey is NCDXPEVZNHUKDG-UVOCGCJZSA-N. The full InChI is InChI=1S/C25H27F6N3O6S/c1-2-15(18(35)19(36)33-13-7-8-13)23(20(32)37)11-14(12-34(23)21(38)22(9-10-22)25(29,30)31)41(39,40)17-6-4-3-5-16(17)24(26,27)28/h3-6,13-15H,2,7-12H2,1H3,(H2,32,37)(H,33,36)/t14?,15-,23?/m1/s1.
What are the key properties of 2-[(3S)-1-(cyclopropylamino)-1,2-dioxopentan-3-yl]-1-[1-(trifluoromethyl)cyclopropanecarbonyl]-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxamide?
2-[(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 2.52, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S)-1-(cyclopropylamino)-1,2-dioxopentan-3-yl]-1-[1-(trifluoromethyl)cyclopropanecarbonyl]-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxamide is sourced from PubChem (CID 140608875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).