methyl 4-[(2S,4R)-2-[cyano(cyclopropyl)carbamoyl]-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-1-carbonyl]benzoate

C25H22F3N3O6S — CID 87143037

IUPACmethyl 4-[(2S,4R)-2-[cyano(cyclopropyl)carbamoyl]-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-1-carbonyl]benzoate
SMILESCOC(=O)c1ccc(C(=O)N2C[C@H](S(=O)(=O)c3ccccc3C(F)(F)F)C[C@H]2C(=O)N(C#N)C2CC2)cc1
InChIInChI=1S/C25H22F3N3O6S/c1-37-24(34)16-8-6-15(7-9-16)22(32)30-13-18(12-20(30)23(33)31(14-29)17-10-11-17)38(35,36)21-5-3-2-4-19(21)25(26,27)28/h2-9,17-18,20H,10-13H2,1H3/t18-,20+/m1/s1
InChIKeyNMDHYYDJKRQOPI-QUCCMNQESA-N
MW549.53 g/mol
LogP3.02
Rot. Bonds6

About methyl 4-[(2S,4R)-2-[cyano(cyclopropyl)carbamoyl]-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-1-carbonyl]benzoate

methyl 4-[(2S,4R)-2-[cyano(cyclopropyl)carbamoyl]-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-1-carbonyl]benzoate (PubChem CID 87143037) has the molecular formula C25H22F3N3O6S and a molecular weight of 549.53 g/mol. Its IUPAC name is methyl 4-[(2S,4R)-2-[cyano(cyclopropyl)carbamoyl]-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-1-carbonyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[(2S,4R)-2-[cyano(cyclopropyl)carbamoyl]-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-1-carbonyl]benzoate
PubChem CID87143037
Molecular FormulaC25H22F3N3O6S
Molecular Weight549.53 g/mol
Exact Mass549.12
IUPAC Namemethyl 4-[(2S,4R)-2-[cyano(cyclopropyl)carbamoyl]-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-1-carbonyl]benzoate
SMILESCOC(=O)c1ccc(C(=O)N2C[C@H](S(=O)(=O)c3ccccc3C(F)(F)F)C[C@H]2C(=O)N(C#N)C2CC2)cc1
InChIInChI=1S/C25H22F3N3O6S/c1-37-24(34)16-8-6-15(7-9-16)22(32)30-13-18(12-20(30)23(33)31(14-29)17-10-11-17)38(35,36)21-5-3-2-4-19(21)25(26,27)28/h2-9,17-18,20H,10-13H2,1H3/t18-,20+/m1/s1
InChIKeyNMDHYYDJKRQOPI-QUCCMNQESA-N
XLogP3.02
TPSA124.85 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500549.53
LogP ≤ 53.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}

Analyze methyl 4-[(2S,4R)-2-[cyano(cyclopropyl)carbamoyl]-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-1-carbonyl]benzoate with MolForge

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Related Compounds

tert-butyl (2S,4R)-2-[cyano(cyclopropyl)carbamoyl]-4-(2-ethylphenyl)sulfonylpyrrolidine-1-carboxylate
CID 87143005
tert-butyl (2S,4R)-2-[cyano(cyclopropyl)carbamoyl]-4-[4-(3-oxomorpholin-4-yl)-2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-1-carboxylate
CID 87142784
tert-butyl (2S,4R)-2-[cyano(cyclopropyl)carbamoyl]-4-[4-(2-oxo-1,3-oxazolidin-3-yl)-2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-1-carboxylate
CID 87142937
methyl 1-(3-oxobutanoyl)-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxylate
CID 87142988
methyl (4R)-1-(3-oxobutanoyl)-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxylate
CID 87142987
tert-butyl (2S,4R)-4-(4-chloro-2-methylphenyl)sulfonyl-2-[cyano(cyclopropyl)carbamoyl]pyrrolidine-1-carboxylate
CID 87142975
(2S,4R)-4-(2-chlorophenyl)sulfonyl-N-(cyanomethyl)-1-(4-fluorobenzoyl)pyrrolidine-2-carboxamide
CID 59543606
tert-butyl (2S,4R)-2-[cyano(cyclopropyl)carbamoyl]-4-(4-imidazol-1-ylphenyl)sulfonylpyrrolidine-1-carboxylate
CID 87142860
methyl (4R)-1-(5-methyl-1H-pyrazol-3-yl)-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxylate
CID 91369060
(2S,4R)-N-(1-cyanocyclopropyl)-1-formyl-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxamide
CID 59543583
(2S,4S)-N-(cyanomethyl)-1-(2-cyanopyrimidin-4-yl)-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxamide
CID 57335772
1-[(1S,3S)-3-methoxycyclopentyl]sulfonyl-2-(trifluoromethyl)benzene
CID 90106963

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(2S,4R)-2-[cyano(cyclopropyl)carbamoyl]-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-1-carbonyl]benzoate?
The IUPAC name of methyl 4-[(2S,4R)-2-[cyano(cyclopropyl)carbamoyl]-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-1-carbonyl]benzoate (CID 87143037) is methyl 4-[(2S,4R)-2-[cyano(cyclopropyl)carbamoyl]-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-1-carbonyl]benzoate.
What is the SMILES notation for methyl 4-[(2S,4R)-2-[cyano(cyclopropyl)carbamoyl]-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-1-carbonyl]benzoate?
The canonical SMILES for methyl 4-[(2S,4R)-2-[cyano(cyclopropyl)carbamoyl]-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-1-carbonyl]benzoate is COC(=O)c1ccc(C(=O)N2C[C@H](S(=O)(=O)c3ccccc3C(F)(F)F)C[C@H]2C(=O)N(C#N)C2CC2)cc1.
What is the InChIKey of methyl 4-[(2S,4R)-2-[cyano(cyclopropyl)carbamoyl]-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-1-carbonyl]benzoate?
The InChIKey is NMDHYYDJKRQOPI-QUCCMNQESA-N. The full InChI is InChI=1S/C25H22F3N3O6S/c1-37-24(34)16-8-6-15(7-9-16)22(32)30-13-18(12-20(30)23(33)31(14-29)17-10-11-17)38(35,36)21-5-3-2-4-19(21)25(26,27)28/h2-9,17-18,20H,10-13H2,1H3/t18-,20+/m1/s1.
What are the key properties of methyl 4-[(2S,4R)-2-[cyano(cyclopropyl)carbamoyl]-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-1-carbonyl]benzoate?
methyl 4-[(2S,4R)-2-[cyano(cyclopropyl)carbamoyl]-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-1-carbonyl]benzoate has a molecular weight of 549.53 g/mol, XLogP of 3.02, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(2S,4R)-2-[cyano(cyclopropyl)carbamoyl]-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-1-carbonyl]benzoate is sourced from PubChem (CID 87143037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).