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

C26H30FN5O2 — CID 165139121

IUPAC(2S,4R)-4-fluoro-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]-1-[2-(triazol-1-yl)propanoyl]pyrrolidine-2-carboxamide
SMILESCC(C)c1ccc([C@@H](NC(=O)[C@@H]2C[C@@H](F)CN2C(=O)C(C)n2ccnn2)c2ccccc2)cc1
InChIInChI=1S/C26H30FN5O2/c1-17(2)19-9-11-21(12-10-19)24(20-7-5-4-6-8-20)29-25(33)23-15-22(27)16-31(23)26(34)18(3)32-14-13-28-30-32/h4-14,17-18,22-24H,15-16H2,1-3H3,(H,29,33)/t18?,22-,23+,24+/m1/s1
InChIKeyQTECECWKPTUMBL-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-(triazol-1-yl)propanoyl]pyrrolidine-2-carboxamide

(2S,4R)-4-fluoro-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]-1-[2-(triazol-1-yl)propanoyl]pyrrolidine-2-carboxamide (PubChem CID 165139121) 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-(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-(triazol-1-yl)propanoyl]pyrrolidine-2-carboxamide
PubChem CID165139121
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-(triazol-1-yl)propanoyl]pyrrolidine-2-carboxamide
SMILESCC(C)c1ccc([C@@H](NC(=O)[C@@H]2C[C@@H](F)CN2C(=O)C(C)n2ccnn2)c2ccccc2)cc1
InChIInChI=1S/C26H30FN5O2/c1-17(2)19-9-11-21(12-10-19)24(20-7-5-4-6-8-20)29-25(33)23-15-22(27)16-31(23)26(34)18(3)32-14-13-28-30-32/h4-14,17-18,22-24H,15-16H2,1-3H3,(H,29,33)/t18?,22-,23+,24+/m1/s1
InChIKeyQTECECWKPTUMBL-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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Related Compounds

(2S,4R)-4-fluoro-N-[(S)-phenyl[4-(propan-2-yl)phenyl]methyl]-1-[2-(1H-1,2,3-triazol-5-yl)acetyl]pyrrolidine-2-carboxamide
CID 165139769
(3S,6S,10aS)-N-[(S)-(1-benzyltriazol-4-yl)-phenylmethyl]-6-[[(2S)-2-(methylamino)propanoyl]amino]-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocine-3-carboxamide
CID 24754887
(2S,4R)-4-fluoro-1-[2-(4-methylpyrazol-1-yl)acetyl]-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]pyrrolidine-2-carboxamide
CID 165138429
(2S,4R)-N-[(S)-(4-cyclopropyl-3-fluorophenyl)-phenylmethyl]-4-fluoro-1-[2-(2H-triazol-4-yl)acetyl]pyrrolidine-2-carboxamide
CID 165138530
(2S,4R)-4-fluoro-N-[(S)-(3-fluoro-4-propan-2-ylphenyl)-phenylmethyl]-1-[2-(1-methyltriazol-4-yl)acetyl]pyrrolidine-2-carboxamide
CID 165138556
(2S,4R)-4-fluoro-1-[2-(3-methylpyrazol-1-yl)acetyl]-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]pyrrolidine-2-carboxamide
CID 165138600
(2S,4R)-4-fluoro-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]-1-(2-pyrazol-1-ylpropanoyl)pyrrolidine-2-carboxamide
CID 165138835
(2S,4R)-N-[(S)-(4-tert-butyl-3-fluorophenyl)-phenylmethyl]-4-fluoro-1-[2-(2H-triazol-4-yl)acetyl]pyrrolidine-2-carboxamide
CID 165138846
(2S,4R)-1-[2-[5-(acetamidomethyl)triazol-1-yl]acetyl]-4-fluoro-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]pyrrolidine-2-carboxamide
CID 165138874
(2S,4R)-4-fluoro-1-[2-(1-methylpyrazol-3-yl)acetyl]-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]pyrrolidine-2-carboxamide
CID 165138920
(2S,4R)-4-fluoro-1-[2-(4-methylpyrazol-1-yl)propanoyl]-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]pyrrolidine-2-carboxamide
CID 165138969
(2S,4R)-1-[2-[5-(aminomethyl)triazol-1-yl]acetyl]-4-fluoro-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]pyrrolidine-2-carboxamide
CID 165138977

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-4-fluoro-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]-1-[2-(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-(triazol-1-yl)propanoyl]pyrrolidine-2-carboxamide (CID 165139121) is (2S,4R)-4-fluoro-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]-1-[2-(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-(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-(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)n2ccnn2)c2ccccc2)cc1.
What is the InChIKey of (2S,4R)-4-fluoro-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]-1-[2-(triazol-1-yl)propanoyl]pyrrolidine-2-carboxamide?
The InChIKey is QTECECWKPTUMBL-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)29-25(33)23-15-22(27)16-31(23)26(34)18(3)32-14-13-28-30-32/h4-14,17-18,22-24H,15-16H2,1-3H3,(H,29,33)/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-(triazol-1-yl)propanoyl]pyrrolidine-2-carboxamide?
(2S,4R)-4-fluoro-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]-1-[2-(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-(triazol-1-yl)propanoyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 165139121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).