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

C25H28FN5O2 — CID 165139063

IUPAC(2S,4R)-4-fluoro-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]-1-[2-(1,2,4-triazol-4-yl)acetyl]pyrrolidine-2-carboxamide
SMILESCC(C)c1ccc([C@@H](NC(=O)[C@@H]2C[C@@H](F)CN2C(=O)Cn2cnnc2)c2ccccc2)cc1
InChIInChI=1S/C25H28FN5O2/c1-17(2)18-8-10-20(11-9-18)24(19-6-4-3-5-7-19)29-25(33)22-12-21(26)13-31(22)23(32)14-30-15-27-28-16-30/h3-11,15-17,21-22,24H,12-14H2,1-2H3,(H,29,33)/t21-,22+,24+/m1/s1
InChIKeyHLJDYBCCSNSENO-GPXNEJASSA-N
MW449.53 g/mol
LogP3.25
Rot. Bonds7

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

(2S,4R)-4-fluoro-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]-1-[2-(1,2,4-triazol-4-yl)acetyl]pyrrolidine-2-carboxamide (PubChem CID 165139063) 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-(1,2,4-triazol-4-yl)acetyl]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-4-yl)acetyl]pyrrolidine-2-carboxamide
PubChem CID165139063
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-(1,2,4-triazol-4-yl)acetyl]pyrrolidine-2-carboxamide
SMILESCC(C)c1ccc([C@@H](NC(=O)[C@@H]2C[C@@H](F)CN2C(=O)Cn2cnnc2)c2ccccc2)cc1
InChIInChI=1S/C25H28FN5O2/c1-17(2)18-8-10-20(11-9-18)24(19-6-4-3-5-7-19)29-25(33)22-12-21(26)13-31(22)23(32)14-30-15-27-28-16-30/h3-11,15-17,21-22,24H,12-14H2,1-2H3,(H,29,33)/t21-,22+,24+/m1/s1
InChIKeyHLJDYBCCSNSENO-GPXNEJASSA-N
XLogP3.25
TPSA80.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.53
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2S,4R)-4-fluoro-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]-1-[2-(tetrazol-1-yl)propanoyl]pyrrolidine-2-carboxamide
CID 165138310
(2S,4R)-N-[(S)-(4-cyclopropyl-3-fluorophenyl)-phenylmethyl]-4-fluoro-1-[2-(1,2,4-triazol-4-yl)acetyl]pyrrolidine-2-carboxamide
CID 165138496
(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
(2S,4R)-4-fluoro-N-[(S)-(3-fluoro-4-propan-2-ylphenyl)-phenylmethyl]-1-[2-(tetrazol-1-yl)propanoyl]pyrrolidine-2-carboxamide
CID 165139495
(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
(2S,4R)-4-fluoro-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]-1-[2-(tetrazol-1-yl)acetyl]pyrrolidine-2-carboxamide
CID 165139651
(2S,4R)-4-fluoro-1-[2-methyl-2-(1H-1,2,4-triazol-5-yl)propanoyl]-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]pyrrolidine-2-carboxamide
CID 165139788
(2S,4R)-4-fluoro-1-[2-(5-methyl-1H-1,2,4-triazol-3-yl)acetyl]-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]pyrrolidine-2-carboxamide
CID 165139877
(2S,4R)-4-fluoro-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]-1-[3-(1,2,4-triazol-1-yl)propanoyl]pyrrolidine-2-carboxamide
CID 165140177
(2S,4R)-4-fluoro-N-[(S)-(3-fluoro-4-propan-2-ylphenyl)-phenylmethyl]-1-[2-(tetrazol-1-yl)acetyl]pyrrolidine-2-carboxamide
CID 165140448
(2S,4R)-4-fluoro-N-[(S)-(3-fluoro-4-propan-2-ylphenyl)-phenylmethyl]-1-[2-[5-(trifluoromethyl)tetrazol-1-yl]acetyl]pyrrolidine-2-carboxamide
CID 165140466
(2S,4R)-4-fluoro-N-[(S)-(3-fluoro-4-propan-2-ylphenyl)-phenylmethyl]-1-[2-(1,2,4-triazol-4-yl)acetyl]pyrrolidine-2-carboxamide
CID 165140474

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-4-yl)acetyl]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-4-yl)acetyl]pyrrolidine-2-carboxamide (CID 165139063) is (2S,4R)-4-fluoro-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]-1-[2-(1,2,4-triazol-4-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-(1,2,4-triazol-4-yl)acetyl]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-4-yl)acetyl]pyrrolidine-2-carboxamide is CC(C)c1ccc([C@@H](NC(=O)[C@@H]2C[C@@H](F)CN2C(=O)Cn2cnnc2)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-4-yl)acetyl]pyrrolidine-2-carboxamide?
The InChIKey is HLJDYBCCSNSENO-GPXNEJASSA-N. The full InChI is InChI=1S/C25H28FN5O2/c1-17(2)18-8-10-20(11-9-18)24(19-6-4-3-5-7-19)29-25(33)22-12-21(26)13-31(22)23(32)14-30-15-27-28-16-30/h3-11,15-17,21-22,24H,12-14H2,1-2H3,(H,29,33)/t21-,22+,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-4-yl)acetyl]pyrrolidine-2-carboxamide?
(2S,4R)-4-fluoro-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]-1-[2-(1,2,4-triazol-4-yl)acetyl]pyrrolidine-2-carboxamide has a molecular weight of 449.53 g/mol, XLogP of 3.25, 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-4-yl)acetyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 165139063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).