(2S,4R)-4-fluoro-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]-1-[2-(1,2,4-triazol-1-yl)propanoyl]pyrrolidine-2-carboxamide

C26H30FN5O2 — CID 165139614

IUPAC(2S,4R)-4-fluoro-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]-1-[2-(1,2,4-triazol-1-yl)propanoyl]pyrrolidine-2-carboxamide
SMILESCC(C)c1ccc([C@@H](NC(=O)[C@@H]2C[C@@H](F)CN2C(=O)C(C)n2cncn2)c2ccccc2)cc1
InChIInChI=1S/C26H30FN5O2/c1-17(2)19-9-11-21(12-10-19)24(20-7-5-4-6-8-20)30-25(33)23-13-22(27)14-31(23)26(34)18(3)32-16-28-15-29-32/h4-12,15-18,22-24H,13-14H2,1-3H3,(H,30,33)/t18?,22-,23+,24+/m1/s1
InChIKeyXOMVKQICOFKJPT-IGBKMDQPSA-N
MW463.56 g/mol
LogP3.81
Rot. Bonds7

About (2S,4R)-4-fluoro-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]-1-[2-(1,2,4-triazol-1-yl)propanoyl]pyrrolidine-2-carboxamide

(2S,4R)-4-fluoro-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]-1-[2-(1,2,4-triazol-1-yl)propanoyl]pyrrolidine-2-carboxamide (PubChem CID 165139614) has the molecular formula C26H30FN5O2 and a molecular weight of 463.56 g/mol. Its IUPAC name is (2S,4R)-4-fluoro-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]-1-[2-(1,2,4-triazol-1-yl)propanoyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-4-fluoro-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]-1-[2-(1,2,4-triazol-1-yl)propanoyl]pyrrolidine-2-carboxamide
PubChem CID165139614
Molecular FormulaC26H30FN5O2
Molecular Weight463.56 g/mol
Exact Mass463.24
IUPAC Name(2S,4R)-4-fluoro-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]-1-[2-(1,2,4-triazol-1-yl)propanoyl]pyrrolidine-2-carboxamide
SMILESCC(C)c1ccc([C@@H](NC(=O)[C@@H]2C[C@@H](F)CN2C(=O)C(C)n2cncn2)c2ccccc2)cc1
InChIInChI=1S/C26H30FN5O2/c1-17(2)19-9-11-21(12-10-19)24(20-7-5-4-6-8-20)30-25(33)23-13-22(27)14-31(23)26(34)18(3)32-16-28-15-29-32/h4-12,15-18,22-24H,13-14H2,1-3H3,(H,30,33)/t18?,22-,23+,24+/m1/s1
InChIKeyXOMVKQICOFKJPT-IGBKMDQPSA-N
XLogP3.81
TPSA80.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.56
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S,4R)-4-fluoro-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]-1-[2-(1,2,4-triazol-1-yl)propanoyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-4-fluoro-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]-1-[2-(1,2,4-triazol-1-yl)propanoyl]pyrrolidine-2-carboxamide (CID 165139614) is (2S,4R)-4-fluoro-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]-1-[2-(1,2,4-triazol-1-yl)propanoyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4R)-4-fluoro-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]-1-[2-(1,2,4-triazol-1-yl)propanoyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-4-fluoro-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]-1-[2-(1,2,4-triazol-1-yl)propanoyl]pyrrolidine-2-carboxamide is CC(C)c1ccc([C@@H](NC(=O)[C@@H]2C[C@@H](F)CN2C(=O)C(C)n2cncn2)c2ccccc2)cc1.
What is the InChIKey of (2S,4R)-4-fluoro-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]-1-[2-(1,2,4-triazol-1-yl)propanoyl]pyrrolidine-2-carboxamide?
The InChIKey is XOMVKQICOFKJPT-IGBKMDQPSA-N. The full InChI is InChI=1S/C26H30FN5O2/c1-17(2)19-9-11-21(12-10-19)24(20-7-5-4-6-8-20)30-25(33)23-13-22(27)14-31(23)26(34)18(3)32-16-28-15-29-32/h4-12,15-18,22-24H,13-14H2,1-3H3,(H,30,33)/t18?,22-,23+,24+/m1/s1.
What are the key properties of (2S,4R)-4-fluoro-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]-1-[2-(1,2,4-triazol-1-yl)propanoyl]pyrrolidine-2-carboxamide?
(2S,4R)-4-fluoro-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]-1-[2-(1,2,4-triazol-1-yl)propanoyl]pyrrolidine-2-carboxamide has a molecular weight of 463.56 g/mol, XLogP of 3.81, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-4-fluoro-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]-1-[2-(1,2,4-triazol-1-yl)propanoyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 165139614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).