(4S)-N-[(2S)-1-[2-(2,6-difluoro-4-methylphenyl)ethylamino]-4,4-difluoro-1-oxobutan-2-yl]-4-phenylpyrrolidine-2-carboxamide

C24H27F4N3O2 — CID 58715225

IUPAC(4S)-N-[(2S)-1-[2-(2,6-difluoro-4-methylphenyl)ethylamino]-4,4-difluoro-1-oxobutan-2-yl]-4-phenylpyrrolidine-2-carboxamide
SMILESCc1cc(F)c(CCNC(=O)[C@H](CC(F)F)NC(=O)C2C[C@@H](c3ccccc3)CN2)c(F)c1
InChIInChI=1S/C24H27F4N3O2/c1-14-9-18(25)17(19(26)10-14)7-8-29-23(32)21(12-22(27)28)31-24(33)20-11-16(13-30-20)15-5-3-2-4-6-15/h2-6,9-10,16,20-22,30H,7-8,11-13H2,1H3,(H,29,32)(H,31,33)/t16-,20?,21+/m1/s1
InChIKeyDLUZSSCPCXFTFA-GSZILNDISA-N
MW465.49 g/mol
LogP3.22
Rot. Bonds9

About (4S)-N-[(2S)-1-[2-(2,6-difluoro-4-methylphenyl)ethylamino]-4,4-difluoro-1-oxobutan-2-yl]-4-phenylpyrrolidine-2-carboxamide

(4S)-N-[(2S)-1-[2-(2,6-difluoro-4-methylphenyl)ethylamino]-4,4-difluoro-1-oxobutan-2-yl]-4-phenylpyrrolidine-2-carboxamide (PubChem CID 58715225) has the molecular formula C24H27F4N3O2 and a molecular weight of 465.49 g/mol. Its IUPAC name is (4S)-N-[(2S)-1-[2-(2,6-difluoro-4-methylphenyl)ethylamino]-4,4-difluoro-1-oxobutan-2-yl]-4-phenylpyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(4S)-N-[(2S)-1-[2-(2,6-difluoro-4-methylphenyl)ethylamino]-4,4-difluoro-1-oxobutan-2-yl]-4-phenylpyrrolidine-2-carboxamide
PubChem CID58715225
Molecular FormulaC24H27F4N3O2
Molecular Weight465.49 g/mol
Exact Mass465.20
IUPAC Name(4S)-N-[(2S)-1-[2-(2,6-difluoro-4-methylphenyl)ethylamino]-4,4-difluoro-1-oxobutan-2-yl]-4-phenylpyrrolidine-2-carboxamide
SMILESCc1cc(F)c(CCNC(=O)[C@H](CC(F)F)NC(=O)C2C[C@@H](c3ccccc3)CN2)c(F)c1
InChIInChI=1S/C24H27F4N3O2/c1-14-9-18(25)17(19(26)10-14)7-8-29-23(32)21(12-22(27)28)31-24(33)20-11-16(13-30-20)15-5-3-2-4-6-15/h2-6,9-10,16,20-22,30H,7-8,11-13H2,1H3,(H,29,32)(H,31,33)/t16-,20?,21+/m1/s1
InChIKeyDLUZSSCPCXFTFA-GSZILNDISA-N
XLogP3.22
TPSA70.23 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.49
LogP ≤ 53.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

4-[2-[[(2S)-2-[[(2S,4S)-1-[(2S)-2-cyclopentyl-2-hydroxyacetyl]-4-phenylpyrrolidine-2-carbonyl]amino]-4,4-difluorobutanoyl]amino]ethyl]-3,5-difluorobenzoic acid
CID 22211019
4-[2-[[(2S)-4,4-difluoro-2-[[(4S)-1-[(2S)-2-hydroxy-3,3-dimethylbutanoyl]-4-phenylpyrrolidine-2-carbonyl]amino]butanoyl]amino]ethyl]-3,5-difluorobenzoic acid
CID 507692
4-[2-[[(2S)-2-[[(2S,4S)-1-(3-cyclopentyl-2-oxopropanoyl)-4-phenylpyrrolidine-2-carbonyl]amino]-4,4-difluorobutanoyl]amino]ethyl]-3,5-difluorobenzoic acid
CID 22210990
4-[2-[[(2S)-4,4-difluoro-2-[[(4S)-1-(2-oxo-3-pyridin-4-ylpropanoyl)-4-phenylpyrrolidine-2-carbonyl]amino]butanoyl]amino]ethyl]-3,5-difluorobenzoic acid
CID 507671
propan-2-yl 4-[2-[[(2S)-4,4-difluoro-2-[[(2S,4S)-1-[(2S)-3-methyl-2-(2-methylpropoxycarbonylamino)butanoyl]-4-phenylpyrrolidine-2-carbonyl]amino]butanoyl]amino]ethyl]-3,5-difluorobenzoate
CID 507614
N-(1-amino-2-hydroxy-4-methyl-1-oxopentan-3-yl)-4-phenylpyrrolidine-2-carboxamide;hydrochloride
CID 153446164
(2R,4S)-4-phenylpyrrolidine-2-carboxylic acid
CID 56845333
methyl (2S,4S)-4-phenylpyrrolidine-2-carboxylate
CID 92978343
methyl (2S,4R)-4-phenylpyrrolidine-2-carboxylate
CID 14102971
ethyl (2S,4S)-4-phenylpyrrolidine-2-carboxylate
CID 153349946
(2R,4R)-N-[(2S)-1-[(4-bromo-1H-pyrrolo[2,3-c]pyridin-2-yl)methylamino]-1-oxopropan-2-yl]-4-phenylpyrrolidine-2-carboxamide;bis(2,2,2-trifluoroacetic acid)
CID 175784752
(2R,4R)-N-[(2S)-1-[(3-amino-1H-indazol-6-yl)methylamino]-1-oxopropan-2-yl]-4-phenylpyrrolidine-2-carboxamide;2,2,2-trifluoroacetic acid
CID 175888455

Frequently Asked Questions

What is the IUPAC name of (4S)-N-[(2S)-1-[2-(2,6-difluoro-4-methylphenyl)ethylamino]-4,4-difluoro-1-oxobutan-2-yl]-4-phenylpyrrolidine-2-carboxamide?
The IUPAC name of (4S)-N-[(2S)-1-[2-(2,6-difluoro-4-methylphenyl)ethylamino]-4,4-difluoro-1-oxobutan-2-yl]-4-phenylpyrrolidine-2-carboxamide (CID 58715225) is (4S)-N-[(2S)-1-[2-(2,6-difluoro-4-methylphenyl)ethylamino]-4,4-difluoro-1-oxobutan-2-yl]-4-phenylpyrrolidine-2-carboxamide.
What is the SMILES notation for (4S)-N-[(2S)-1-[2-(2,6-difluoro-4-methylphenyl)ethylamino]-4,4-difluoro-1-oxobutan-2-yl]-4-phenylpyrrolidine-2-carboxamide?
The canonical SMILES for (4S)-N-[(2S)-1-[2-(2,6-difluoro-4-methylphenyl)ethylamino]-4,4-difluoro-1-oxobutan-2-yl]-4-phenylpyrrolidine-2-carboxamide is Cc1cc(F)c(CCNC(=O)[C@H](CC(F)F)NC(=O)C2C[C@@H](c3ccccc3)CN2)c(F)c1.
What is the InChIKey of (4S)-N-[(2S)-1-[2-(2,6-difluoro-4-methylphenyl)ethylamino]-4,4-difluoro-1-oxobutan-2-yl]-4-phenylpyrrolidine-2-carboxamide?
The InChIKey is DLUZSSCPCXFTFA-GSZILNDISA-N. The full InChI is InChI=1S/C24H27F4N3O2/c1-14-9-18(25)17(19(26)10-14)7-8-29-23(32)21(12-22(27)28)31-24(33)20-11-16(13-30-20)15-5-3-2-4-6-15/h2-6,9-10,16,20-22,30H,7-8,11-13H2,1H3,(H,29,32)(H,31,33)/t16-,20?,21+/m1/s1.
What are the key properties of (4S)-N-[(2S)-1-[2-(2,6-difluoro-4-methylphenyl)ethylamino]-4,4-difluoro-1-oxobutan-2-yl]-4-phenylpyrrolidine-2-carboxamide?
(4S)-N-[(2S)-1-[2-(2,6-difluoro-4-methylphenyl)ethylamino]-4,4-difluoro-1-oxobutan-2-yl]-4-phenylpyrrolidine-2-carboxamide has a molecular weight of 465.49 g/mol, XLogP of 3.22, 9 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-N-[(2S)-1-[2-(2,6-difluoro-4-methylphenyl)ethylamino]-4,4-difluoro-1-oxobutan-2-yl]-4-phenylpyrrolidine-2-carboxamide is sourced from PubChem (CID 58715225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).