(2S)-N-[(2S)-2-(2,4-difluorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]-2-(3-fluoro-4-phenylphenyl)propanamide

C26H23F3N4O2 — CID 166634109

IUPAC(2S)-N-[(2S)-2-(2,4-difluorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]-2-(3-fluoro-4-phenylphenyl)propanamide
SMILESC[C@H](C(=O)NC[C@](O)(Cn1cncn1)c1ccc(F)cc1F)c1ccc(-c2ccccc2)c(F)c1
InChIInChI=1S/C26H23F3N4O2/c1-17(19-7-9-21(23(28)11-19)18-5-3-2-4-6-18)25(34)31-13-26(35,14-33-16-30-15-32-33)22-10-8-20(27)12-24(22)29/h2-12,15-17,35H,13-14H2,1H3,(H,31,34)/t17-,26-/m0/s1
InChIKeyLBUVLUKZXJZMNX-QLXKLKPCSA-N
MW480.49 g/mol
LogP4.17
Rot. Bonds8

About (2S)-N-[(2S)-2-(2,4-difluorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]-2-(3-fluoro-4-phenylphenyl)propanamide

(2S)-N-[(2S)-2-(2,4-difluorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]-2-(3-fluoro-4-phenylphenyl)propanamide (PubChem CID 166634109) has the molecular formula C26H23F3N4O2 and a molecular weight of 480.49 g/mol. Its IUPAC name is (2S)-N-[(2S)-2-(2,4-difluorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]-2-(3-fluoro-4-phenylphenyl)propanamide.

Molecular Properties

Compound Name(2S)-N-[(2S)-2-(2,4-difluorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]-2-(3-fluoro-4-phenylphenyl)propanamide
PubChem CID166634109
Molecular FormulaC26H23F3N4O2
Molecular Weight480.49 g/mol
Exact Mass480.18
IUPAC Name(2S)-N-[(2S)-2-(2,4-difluorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]-2-(3-fluoro-4-phenylphenyl)propanamide
SMILESC[C@H](C(=O)NC[C@](O)(Cn1cncn1)c1ccc(F)cc1F)c1ccc(-c2ccccc2)c(F)c1
InChIInChI=1S/C26H23F3N4O2/c1-17(19-7-9-21(23(28)11-19)18-5-3-2-4-6-18)25(34)31-13-26(35,14-33-16-30-15-32-33)22-10-8-20(27)12-24(22)29/h2-12,15-17,35H,13-14H2,1H3,(H,31,34)/t17-,26-/m0/s1
InChIKeyLBUVLUKZXJZMNX-QLXKLKPCSA-N
XLogP4.17
TPSA80.04 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.49
LogP ≤ 54.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-(2,4-difluorophenyl)-3-(1,2,4-triazol-1-yl)propane-1,2-diol
CID 10988840
N-[2-(2,4-difluorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]-3-pyridin-4-ylprop-2-enamide
CID 167442156
1-[(2-chlorophenyl)methylamino]-2-(2,4-difluorophenyl)-3-(1,2,4-triazol-1-yl)propan-2-ol
CID 56966763
3-(2,4-difluorophenyl)-3-hydroxy-2-methyl-4-(1,2,4-triazol-1-yl)butanoic acid
CID 15196322
N-[2-(1,3-benzodioxol-5-yl)ethyl]-2,2-diphenylacetamide;2-(2,4-difluorophenyl)-1,3-bis(1,2,4-triazol-1-yl)propan-2-ol
CID 86579791
3-(2,4-difluorophenyl)-3-hydroxy-N,2-dimethyl-4-(1,2,4-triazol-1-yl)butanamide
CID 70521324
(2R)-2-(2,4-difluorophenyl)-4-[[(3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butyl]disulfanyl]-1-(1,2,4-triazol-1-yl)butan-2-ol
CID 54205825
(2R,3S)-2-(2,4-difluorophenyl)-3-phenylmethoxy-1-(1,2,4-triazol-1-yl)butan-2-ol
CID 139974274
2-(2,4-difluorophenyl)-1-[5-[(2-phenylphenyl)methylamino]indazol-1-yl]-3-(1,2,4-triazol-1-yl)propan-2-ol
CID 68644691
(2R,3R)-2-(2,4-difluorophenyl)-3-(methylsulfonimidoyl)-1-(1,2,4-triazol-1-yl)butan-2-ol
CID 25046791
(2R,3R)-2-(2,4-difluorophenyl)-3-(3-phenylpyrazol-1-yl)-1-(1,2,4-triazol-1-yl)butan-2-ol
CID 67148076
2-(2,4-difluorophenyl)-1-[3-[2-(4-phenylphenyl)ethenyl]pyrrol-1-yl]-3-(1,2,4-triazol-1-yl)propan-2-ol
CID 67879726

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(2S)-2-(2,4-difluorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]-2-(3-fluoro-4-phenylphenyl)propanamide?
The IUPAC name of (2S)-N-[(2S)-2-(2,4-difluorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]-2-(3-fluoro-4-phenylphenyl)propanamide (CID 166634109) is (2S)-N-[(2S)-2-(2,4-difluorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]-2-(3-fluoro-4-phenylphenyl)propanamide.
What is the SMILES notation for (2S)-N-[(2S)-2-(2,4-difluorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]-2-(3-fluoro-4-phenylphenyl)propanamide?
The canonical SMILES for (2S)-N-[(2S)-2-(2,4-difluorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]-2-(3-fluoro-4-phenylphenyl)propanamide is C[C@H](C(=O)NC[C@](O)(Cn1cncn1)c1ccc(F)cc1F)c1ccc(-c2ccccc2)c(F)c1.
What is the InChIKey of (2S)-N-[(2S)-2-(2,4-difluorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]-2-(3-fluoro-4-phenylphenyl)propanamide?
The InChIKey is LBUVLUKZXJZMNX-QLXKLKPCSA-N. The full InChI is InChI=1S/C26H23F3N4O2/c1-17(19-7-9-21(23(28)11-19)18-5-3-2-4-6-18)25(34)31-13-26(35,14-33-16-30-15-32-33)22-10-8-20(27)12-24(22)29/h2-12,15-17,35H,13-14H2,1H3,(H,31,34)/t17-,26-/m0/s1.
What are the key properties of (2S)-N-[(2S)-2-(2,4-difluorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]-2-(3-fluoro-4-phenylphenyl)propanamide?
(2S)-N-[(2S)-2-(2,4-difluorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]-2-(3-fluoro-4-phenylphenyl)propanamide has a molecular weight of 480.49 g/mol, XLogP of 4.17, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(2S)-2-(2,4-difluorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]-2-(3-fluoro-4-phenylphenyl)propanamide is sourced from PubChem (CID 166634109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).