(2S,4R)-4-fluoro-N-[(S)-(3-fluoro-4-propan-2-ylphenyl)-phenylmethyl]-1-(2-hydroxy-2-methylpropanoyl)pyrrolidine-2-carboxamide

C25H30F2N2O3 — CID 165138607

IUPAC(2S,4R)-4-fluoro-N-[(S)-(3-fluoro-4-propan-2-ylphenyl)-phenylmethyl]-1-(2-hydroxy-2-methylpropanoyl)pyrrolidine-2-carboxamide
SMILESCC(C)c1ccc([C@@H](NC(=O)[C@@H]2C[C@@H](F)CN2C(=O)C(C)(C)O)c2ccccc2)cc1F
InChIInChI=1S/C25H30F2N2O3/c1-15(2)19-11-10-17(12-20(19)27)22(16-8-6-5-7-9-16)28-23(30)21-13-18(26)14-29(21)24(31)25(3,4)32/h5-12,15,18,21-22,32H,13-14H2,1-4H3,(H,28,30)/t18-,21+,22+/m1/s1
InChIKeyDFTBJJGHZRIONH-COPCDDAFSA-N
MW444.52 g/mol
LogP3.86
Rot. Bonds6

About (2S,4R)-4-fluoro-N-[(S)-(3-fluoro-4-propan-2-ylphenyl)-phenylmethyl]-1-(2-hydroxy-2-methylpropanoyl)pyrrolidine-2-carboxamide

(2S,4R)-4-fluoro-N-[(S)-(3-fluoro-4-propan-2-ylphenyl)-phenylmethyl]-1-(2-hydroxy-2-methylpropanoyl)pyrrolidine-2-carboxamide (PubChem CID 165138607) has the molecular formula C25H30F2N2O3 and a molecular weight of 444.52 g/mol. Its IUPAC name is (2S,4R)-4-fluoro-N-[(S)-(3-fluoro-4-propan-2-ylphenyl)-phenylmethyl]-1-(2-hydroxy-2-methylpropanoyl)pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-4-fluoro-N-[(S)-(3-fluoro-4-propan-2-ylphenyl)-phenylmethyl]-1-(2-hydroxy-2-methylpropanoyl)pyrrolidine-2-carboxamide
PubChem CID165138607
Molecular FormulaC25H30F2N2O3
Molecular Weight444.52 g/mol
Exact Mass444.22
IUPAC Name(2S,4R)-4-fluoro-N-[(S)-(3-fluoro-4-propan-2-ylphenyl)-phenylmethyl]-1-(2-hydroxy-2-methylpropanoyl)pyrrolidine-2-carboxamide
SMILESCC(C)c1ccc([C@@H](NC(=O)[C@@H]2C[C@@H](F)CN2C(=O)C(C)(C)O)c2ccccc2)cc1F
InChIInChI=1S/C25H30F2N2O3/c1-15(2)19-11-10-17(12-20(19)27)22(16-8-6-5-7-9-16)28-23(30)21-13-18(26)14-29(21)24(31)25(3,4)32/h5-12,15,18,21-22,32H,13-14H2,1-4H3,(H,28,30)/t18-,21+,22+/m1/s1
InChIKeyDFTBJJGHZRIONH-COPCDDAFSA-N
XLogP3.86
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.52
LogP ≤ 53.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-N-(cyanomethyl)-4-methyl-2-{[(1S)-2,2,2-trifluoro-1-[4-(4-fluorophenyl)phenyl]ethyl]amino}pentanamide
CID 10194634
(2S)-N-(cyanomethyl)-4-methyl-2-{[(1S)-2,2,2-trifluoro-1-[4-(2-fluorophenyl)phenyl]ethyl]amino}pentanamide
CID 10216510
(2S)-N-(cyanomethyl)-4-methyl-2-{[(1S)-2,2,2-trifluoro-1-[4-(3-fluorophenyl)phenyl]ethyl]amino}pentanamide
CID 10216511
(2S)-N-(cyanomethyl)-4-methyl-2-{[(1S)-2,2,2-trifluoro-1-(4-phenylphenyl)ethyl]amino}pentanamide
CID 23648300
(2S)-N-(cyanomethyl)-4-methyl-2-{[(1S)-2,2,2-trifluoro-1-[4-(4-methylphenyl)phenyl]ethyl]amino}pentanamide
CID 23648301
(2S)-N-(cyanomethyl)-2-{[(1S)-1-[4-(3,4-difluorophenyl)phenyl]-2,2,2-trifluoroethyl]amino}-4-methylpentanamide
CID 10288162
(2S)-N-(cyanomethyl)-2-{[(1S)-1-[4-(3,5-difluorophenyl)phenyl]-2,2,2-trifluoroethyl]amino}-4-methylpentanamide
CID 10288163
(2S)-1-[(2S)-2-[(2S)-2-aminopropanamido]-3-methylbutanoyl]-N-(diphenylmethyl)pyrrolidine-2-carboxamide
CID 11317764
(2S)-1-[(2S)-2-[(2S)-2-aminobutanamido]-3-methylbutanoyl]-N-(diphenylmethyl)pyrrolidine-2-carboxamide
CID 11351754
(2S,3S)-2-amino-3-(4''-fluorobiphenyl-4-yl)-1-((S)-3-fluoropyrrolidin-1-yl)butan-1-one
CID 9884543
(2S)-1-[(3R)-3-amino-4-(2-fluorophenyl)butanoyl]-N-{[4-(trifluoromethyl)phenyl]methyl}pyrrolidine-2-carboxamide
CID 10114895
Phenylalanine derived inhibitor, 4
CID 23647692

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-4-fluoro-N-[(S)-(3-fluoro-4-propan-2-ylphenyl)-phenylmethyl]-1-(2-hydroxy-2-methylpropanoyl)pyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-4-fluoro-N-[(S)-(3-fluoro-4-propan-2-ylphenyl)-phenylmethyl]-1-(2-hydroxy-2-methylpropanoyl)pyrrolidine-2-carboxamide (CID 165138607) is (2S,4R)-4-fluoro-N-[(S)-(3-fluoro-4-propan-2-ylphenyl)-phenylmethyl]-1-(2-hydroxy-2-methylpropanoyl)pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4R)-4-fluoro-N-[(S)-(3-fluoro-4-propan-2-ylphenyl)-phenylmethyl]-1-(2-hydroxy-2-methylpropanoyl)pyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-4-fluoro-N-[(S)-(3-fluoro-4-propan-2-ylphenyl)-phenylmethyl]-1-(2-hydroxy-2-methylpropanoyl)pyrrolidine-2-carboxamide is CC(C)c1ccc([C@@H](NC(=O)[C@@H]2C[C@@H](F)CN2C(=O)C(C)(C)O)c2ccccc2)cc1F.
What is the InChIKey of (2S,4R)-4-fluoro-N-[(S)-(3-fluoro-4-propan-2-ylphenyl)-phenylmethyl]-1-(2-hydroxy-2-methylpropanoyl)pyrrolidine-2-carboxamide?
The InChIKey is DFTBJJGHZRIONH-COPCDDAFSA-N. The full InChI is InChI=1S/C25H30F2N2O3/c1-15(2)19-11-10-17(12-20(19)27)22(16-8-6-5-7-9-16)28-23(30)21-13-18(26)14-29(21)24(31)25(3,4)32/h5-12,15,18,21-22,32H,13-14H2,1-4H3,(H,28,30)/t18-,21+,22+/m1/s1.
What are the key properties of (2S,4R)-4-fluoro-N-[(S)-(3-fluoro-4-propan-2-ylphenyl)-phenylmethyl]-1-(2-hydroxy-2-methylpropanoyl)pyrrolidine-2-carboxamide?
(2S,4R)-4-fluoro-N-[(S)-(3-fluoro-4-propan-2-ylphenyl)-phenylmethyl]-1-(2-hydroxy-2-methylpropanoyl)pyrrolidine-2-carboxamide has a molecular weight of 444.52 g/mol, XLogP of 3.86, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-4-fluoro-N-[(S)-(3-fluoro-4-propan-2-ylphenyl)-phenylmethyl]-1-(2-hydroxy-2-methylpropanoyl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 165138607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).