(2S,4R)-4-fluoro-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]-1-[2-(1H-1,2,4-triazol-5-yl)acetyl]pyrrolidine-2-carboxamide

C25H28FN5O2 — CID 165139393

IUPAC(2S,4R)-4-fluoro-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]-1-[2-(1H-1,2,4-triazol-5-yl)acetyl]pyrrolidine-2-carboxamide
SMILESCC(C)c1ccc([C@@H](NC(=O)[C@@H]2C[C@@H](F)CN2C(=O)Cc2ncn[nH]2)c2ccccc2)cc1
InChIInChI=1S/C25H28FN5O2/c1-16(2)17-8-10-19(11-9-17)24(18-6-4-3-5-7-18)29-25(33)21-12-20(26)14-31(21)23(32)13-22-27-15-28-30-22/h3-11,15-16,20-21,24H,12-14H2,1-2H3,(H,29,33)(H,27,28,30)/t20-,21+,24+/m1/s1
InChIKeyGJNXIDGGMJHIGJ-DPLHUUCSSA-N
MW449.53 g/mol
LogP3.32
Rot. Bonds7

About (2S,4R)-4-fluoro-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]-1-[2-(1H-1,2,4-triazol-5-yl)acetyl]pyrrolidine-2-carboxamide

(2S,4R)-4-fluoro-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]-1-[2-(1H-1,2,4-triazol-5-yl)acetyl]pyrrolidine-2-carboxamide (PubChem CID 165139393) has the molecular formula C25H28FN5O2 and a molecular weight of 449.53 g/mol. Its IUPAC name is (2S,4R)-4-fluoro-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]-1-[2-(1H-1,2,4-triazol-5-yl)acetyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-4-fluoro-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]-1-[2-(1H-1,2,4-triazol-5-yl)acetyl]pyrrolidine-2-carboxamide
PubChem CID165139393
Molecular FormulaC25H28FN5O2
Molecular Weight449.53 g/mol
Exact Mass449.22
IUPAC Name(2S,4R)-4-fluoro-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]-1-[2-(1H-1,2,4-triazol-5-yl)acetyl]pyrrolidine-2-carboxamide
SMILESCC(C)c1ccc([C@@H](NC(=O)[C@@H]2C[C@@H](F)CN2C(=O)Cc2ncn[nH]2)c2ccccc2)cc1
InChIInChI=1S/C25H28FN5O2/c1-16(2)17-8-10-19(11-9-17)24(18-6-4-3-5-7-18)29-25(33)21-12-20(26)14-31(21)23(32)13-22-27-15-28-30-22/h3-11,15-16,20-21,24H,12-14H2,1-2H3,(H,29,33)(H,27,28,30)/t20-,21+,24+/m1/s1
InChIKeyGJNXIDGGMJHIGJ-DPLHUUCSSA-N
XLogP3.32
TPSA90.98 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.53
LogP ≤ 53.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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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-(1H-1,2,4-triazol-5-yl)acetyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-4-fluoro-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]-1-[2-(1H-1,2,4-triazol-5-yl)acetyl]pyrrolidine-2-carboxamide (CID 165139393) is (2S,4R)-4-fluoro-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]-1-[2-(1H-1,2,4-triazol-5-yl)acetyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4R)-4-fluoro-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]-1-[2-(1H-1,2,4-triazol-5-yl)acetyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-4-fluoro-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]-1-[2-(1H-1,2,4-triazol-5-yl)acetyl]pyrrolidine-2-carboxamide is CC(C)c1ccc([C@@H](NC(=O)[C@@H]2C[C@@H](F)CN2C(=O)Cc2ncn[nH]2)c2ccccc2)cc1.
What is the InChIKey of (2S,4R)-4-fluoro-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]-1-[2-(1H-1,2,4-triazol-5-yl)acetyl]pyrrolidine-2-carboxamide?
The InChIKey is GJNXIDGGMJHIGJ-DPLHUUCSSA-N. The full InChI is InChI=1S/C25H28FN5O2/c1-16(2)17-8-10-19(11-9-17)24(18-6-4-3-5-7-18)29-25(33)21-12-20(26)14-31(21)23(32)13-22-27-15-28-30-22/h3-11,15-16,20-21,24H,12-14H2,1-2H3,(H,29,33)(H,27,28,30)/t20-,21+,24+/m1/s1.
What are the key properties of (2S,4R)-4-fluoro-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]-1-[2-(1H-1,2,4-triazol-5-yl)acetyl]pyrrolidine-2-carboxamide?
(2S,4R)-4-fluoro-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]-1-[2-(1H-1,2,4-triazol-5-yl)acetyl]pyrrolidine-2-carboxamide has a molecular weight of 449.53 g/mol, XLogP of 3.32, 7 rotatable bonds, 2 hydrogen bond donors, and 4 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-(1H-1,2,4-triazol-5-yl)acetyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 165139393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).