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

C31H33ClF3N3O6S — CID 71577389

IUPAC(2S,4R)-1-[1-(4-chlorophenyl)cyclopropanecarbonyl]-N-[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxamide
SMILESCCC[C@H](NC(=O)[C@@H]1C[C@@H](S(=O)(=O)c2ccccc2C(F)(F)F)CN1C(=O)C1(c2ccc(Cl)cc2)CC1)C(=O)C(=O)NC1CC1
InChIInChI=1S/C31H33ClF3N3O6S/c1-2-5-23(26(39)28(41)36-20-12-13-20)37-27(40)24-16-21(45(43,44)25-7-4-3-6-22(25)31(33,34)35)17-38(24)29(42)30(14-15-30)18-8-10-19(32)11-9-18/h3-4,6-11,20-21,23-24H,2,5,12-17H2,1H3,(H,36,41)(H,37,40)/t21-,23+,24+/m1/s1
InChIKeyHEIHTFALJDNKRT-NHTMILBNSA-N
MW668.13 g/mol
LogP3.97
Rot. Bonds11

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

(2S,4R)-1-[1-(4-chlorophenyl)cyclopropanecarbonyl]-N-[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxamide (PubChem CID 71577389) has the molecular formula C31H33ClF3N3O6S and a molecular weight of 668.13 g/mol. Its IUPAC name is (2S,4R)-1-[1-(4-chlorophenyl)cyclopropanecarbonyl]-N-[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-1-[1-(4-chlorophenyl)cyclopropanecarbonyl]-N-[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxamide
PubChem CID71577389
Molecular FormulaC31H33ClF3N3O6S
Molecular Weight668.13 g/mol
Exact Mass667.17
IUPAC Name(2S,4R)-1-[1-(4-chlorophenyl)cyclopropanecarbonyl]-N-[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxamide
SMILESCCC[C@H](NC(=O)[C@@H]1C[C@@H](S(=O)(=O)c2ccccc2C(F)(F)F)CN1C(=O)C1(c2ccc(Cl)cc2)CC1)C(=O)C(=O)NC1CC1
InChIInChI=1S/C31H33ClF3N3O6S/c1-2-5-23(26(39)28(41)36-20-12-13-20)37-27(40)24-16-21(45(43,44)25-7-4-3-6-22(25)31(33,34)35)17-38(24)29(42)30(14-15-30)18-8-10-19(32)11-9-18/h3-4,6-11,20-21,23-24H,2,5,12-17H2,1H3,(H,36,41)(H,37,40)/t21-,23+,24+/m1/s1
InChIKeyHEIHTFALJDNKRT-NHTMILBNSA-N
XLogP3.97
TPSA129.72 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500668.13
LogP ≤ 53.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1-[1-(4-chlorophenyl)cyclopropanecarbonyl]-N-[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-1-[1-(4-chlorophenyl)cyclopropanecarbonyl]-N-[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxamide (CID 71577389) is (2S,4R)-1-[1-(4-chlorophenyl)cyclopropanecarbonyl]-N-[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4R)-1-[1-(4-chlorophenyl)cyclopropanecarbonyl]-N-[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-1-[1-(4-chlorophenyl)cyclopropanecarbonyl]-N-[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxamide is CCC[C@H](NC(=O)[C@@H]1C[C@@H](S(=O)(=O)c2ccccc2C(F)(F)F)CN1C(=O)C1(c2ccc(Cl)cc2)CC1)C(=O)C(=O)NC1CC1.
What is the InChIKey of (2S,4R)-1-[1-(4-chlorophenyl)cyclopropanecarbonyl]-N-[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxamide?
The InChIKey is HEIHTFALJDNKRT-NHTMILBNSA-N. The full InChI is InChI=1S/C31H33ClF3N3O6S/c1-2-5-23(26(39)28(41)36-20-12-13-20)37-27(40)24-16-21(45(43,44)25-7-4-3-6-22(25)31(33,34)35)17-38(24)29(42)30(14-15-30)18-8-10-19(32)11-9-18/h3-4,6-11,20-21,23-24H,2,5,12-17H2,1H3,(H,36,41)(H,37,40)/t21-,23+,24+/m1/s1.
What are the key properties of (2S,4R)-1-[1-(4-chlorophenyl)cyclopropanecarbonyl]-N-[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxamide?
(2S,4R)-1-[1-(4-chlorophenyl)cyclopropanecarbonyl]-N-[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxamide has a molecular weight of 668.13 g/mol, XLogP of 3.97, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-1-[1-(4-chlorophenyl)cyclopropanecarbonyl]-N-[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxamide is sourced from PubChem (CID 71577389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).