N-[2-(2,4-difluorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]-3-pyridin-4-ylprop-2-enamide

C19H17F2N5O2 — CID 167442156

IUPACN-[2-(2,4-difluorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]-3-pyridin-4-ylprop-2-enamide
SMILESO=C(C=Cc1ccncc1)NCC(O)(Cn1cncn1)c1ccc(F)cc1F
InChIInChI=1S/C19H17F2N5O2/c20-15-2-3-16(17(21)9-15)19(28,11-26-13-23-12-25-26)10-24-18(27)4-1-14-5-7-22-8-6-14/h1-9,12-13,28H,10-11H2,(H,24,27)
InChIKeyMWMLEIRWNLJQKY-UHFFFAOYSA-N
MW385.37 g/mol
LogP1.67
Rot. Bonds7

About N-[2-(2,4-difluorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]-3-pyridin-4-ylprop-2-enamide

N-[2-(2,4-difluorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]-3-pyridin-4-ylprop-2-enamide (PubChem CID 167442156) has the molecular formula C19H17F2N5O2 and a molecular weight of 385.37 g/mol. Its IUPAC name is N-[2-(2,4-difluorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]-3-pyridin-4-ylprop-2-enamide.

Molecular Properties

Compound NameN-[2-(2,4-difluorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]-3-pyridin-4-ylprop-2-enamide
PubChem CID167442156
Molecular FormulaC19H17F2N5O2
Molecular Weight385.37 g/mol
Exact Mass385.14
IUPAC NameN-[2-(2,4-difluorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]-3-pyridin-4-ylprop-2-enamide
SMILESO=C(C=Cc1ccncc1)NCC(O)(Cn1cncn1)c1ccc(F)cc1F
InChIInChI=1S/C19H17F2N5O2/c20-15-2-3-16(17(21)9-15)19(28,11-26-13-23-12-25-26)10-24-18(27)4-1-14-5-7-22-8-6-14/h1-9,12-13,28H,10-11H2,(H,24,27)
InChIKeyMWMLEIRWNLJQKY-UHFFFAOYSA-N
XLogP1.67
TPSA92.93 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.37
LogP ≤ 51.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-N-[2-(1,3-benzodioxol-5-yl)ethyl]-3-phenylprop-2-enamide;2-(2,4-difluorophenyl)-1,3-bis(1,2,4-triazol-1-yl)propan-2-ol
CID 86579789
2-(2,4-difluorophenyl)-3-(1,2,4-triazol-1-yl)propane-1,2-diol
CID 10988840
(1E,6E)-1,7-bis(4-hydroxy-3-methoxyphenyl)hepta-1,6-diene-3,5-dione;2-(2,4-difluorophenyl)-1,3-bis(1,2,4-triazol-1-yl)propan-2-ol
CID 71588647
(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
4-[2-[1-[2-(2,4-difluorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]-1,2,4-triazol-3-yl]ethenyl]phenol
CID 135970796
2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)-5-trimethylsilylpentan-2-ol
CID 11121337
N-[4-[(E)-2-[1-[2-(2,4-difluorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]pyrrol-3-yl]ethenyl]phenyl]acetamide
CID 67879661
2-(2,4-difluorophenyl)-1-imidazol-1-yl-3-(1,2,4-triazol-1-yl)propan-2-ol
CID 10447794
N-[(2R)-2-(2,4-difluorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]-2-(4-fluorophenyl)-3-pyridin-4-ylpyrazolo[1,5-a]pyridine-6-carboxamide
CID 171811851
(E)-1-[4-[2-(2,4-difluorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propoxy]phenyl]-3-(4-octoxyphenyl)prop-2-en-1-one
CID 71491340
(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
(3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-one
CID 141476977

Frequently Asked Questions

What is the IUPAC name of N-[2-(2,4-difluorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]-3-pyridin-4-ylprop-2-enamide?
The IUPAC name of N-[2-(2,4-difluorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]-3-pyridin-4-ylprop-2-enamide (CID 167442156) is N-[2-(2,4-difluorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]-3-pyridin-4-ylprop-2-enamide.
What is the SMILES notation for N-[2-(2,4-difluorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]-3-pyridin-4-ylprop-2-enamide?
The canonical SMILES for N-[2-(2,4-difluorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]-3-pyridin-4-ylprop-2-enamide is O=C(C=Cc1ccncc1)NCC(O)(Cn1cncn1)c1ccc(F)cc1F.
What is the InChIKey of N-[2-(2,4-difluorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]-3-pyridin-4-ylprop-2-enamide?
The InChIKey is MWMLEIRWNLJQKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17F2N5O2/c20-15-2-3-16(17(21)9-15)19(28,11-26-13-23-12-25-26)10-24-18(27)4-1-14-5-7-22-8-6-14/h1-9,12-13,28H,10-11H2,(H,24,27).
What are the key properties of N-[2-(2,4-difluorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]-3-pyridin-4-ylprop-2-enamide?
N-[2-(2,4-difluorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]-3-pyridin-4-ylprop-2-enamide has a molecular weight of 385.37 g/mol, XLogP of 1.67, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2,4-difluorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]-3-pyridin-4-ylprop-2-enamide is sourced from PubChem (CID 167442156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).