(E)-3-(1-benzyltriazol-4-yl)-N-[(1R)-1-(3-fluoro-4-methoxyphenyl)ethyl]prop-2-enamide

C21H21FN4O2 — CID 9142296

IUPAC(E)-3-(1-benzyltriazol-4-yl)-N-[(1R)-1-(3-fluoro-4-methoxyphenyl)ethyl]prop-2-enamide
SMILESCOc1ccc([C@@H](C)NC(=O)/C=C/c2cn(Cc3ccccc3)nn2)cc1F
InChIInChI=1S/C21H21FN4O2/c1-15(17-8-10-20(28-2)19(22)12-17)23-21(27)11-9-18-14-26(25-24-18)13-16-6-4-3-5-7-16/h3-12,14-15H,13H2,1-2H3,(H,23,27)/b11-9+/t15-/m1/s1
InChIKeyMFGPZUIOVKPWKL-SLZMIMFISA-N
MW380.42 g/mol
LogP3.36
Rot. Bonds7

About (E)-3-(1-benzyltriazol-4-yl)-N-[(1R)-1-(3-fluoro-4-methoxyphenyl)ethyl]prop-2-enamide

(E)-3-(1-benzyltriazol-4-yl)-N-[(1R)-1-(3-fluoro-4-methoxyphenyl)ethyl]prop-2-enamide (PubChem CID 9142296) has the molecular formula C21H21FN4O2 and a molecular weight of 380.42 g/mol. Its IUPAC name is (E)-3-(1-benzyltriazol-4-yl)-N-[(1R)-1-(3-fluoro-4-methoxyphenyl)ethyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(1-benzyltriazol-4-yl)-N-[(1R)-1-(3-fluoro-4-methoxyphenyl)ethyl]prop-2-enamide
PubChem CID9142296
Molecular FormulaC21H21FN4O2
Molecular Weight380.42 g/mol
Exact Mass380.16
IUPAC Name(E)-3-(1-benzyltriazol-4-yl)-N-[(1R)-1-(3-fluoro-4-methoxyphenyl)ethyl]prop-2-enamide
SMILESCOc1ccc([C@@H](C)NC(=O)/C=C/c2cn(Cc3ccccc3)nn2)cc1F
InChIInChI=1S/C21H21FN4O2/c1-15(17-8-10-20(28-2)19(22)12-17)23-21(27)11-9-18-14-26(25-24-18)13-16-6-4-3-5-7-16/h3-12,14-15H,13H2,1-2H3,(H,23,27)/b11-9+/t15-/m1/s1
InChIKeyMFGPZUIOVKPWKL-SLZMIMFISA-N
XLogP3.36
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.42
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-(1-benzyltriazol-4-yl)-N-[(1S)-1-[4-(2-methylpropyl)phenyl]ethyl]prop-2-enamide
CID 9092083
(E)-3-(1-benzyltriazol-4-yl)-N-(1-methoxypropan-2-yl)prop-2-enamide
CID 18168449
N'-[(E)-3-(1-benzyltriazol-4-yl)prop-2-enoyl]-5-chloro-2-methoxybenzohydrazide
CID 9085245
(E)-3-(1-benzyltriazol-4-yl)-N-[2-(3,4-dimethoxyphenyl)ethyl]prop-2-enamide
CID 9083294
(E)-3-(1-benzyltriazol-4-yl)-N-pentan-2-ylprop-2-enamide
CID 17417147
propan-2-yl 3-[[(E)-3-(1-benzyltriazol-4-yl)prop-2-enoyl]amino]-3-(4-methoxyphenyl)propanoate
CID 24516782
methyl 2-[[(E)-3-(1-benzyltriazol-4-yl)prop-2-enoyl]amino]-4,5-dimethoxybenzoate
CID 26694556
(E)-3-(1-benzyltriazol-4-yl)-N-[(3-methoxyphenyl)methyl]prop-2-enamide
CID 9088188
(E)-N-[1-(3-fluoro-4-methoxyphenyl)ethyl]-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enamide
CID 51308907
1-benzyl-N-[(1S)-1-(3,4-difluorophenyl)ethyl]triazole-4-carboxamide
CID 51646685
(E)-N-[(1S)-1-(3-fluoro-4-methoxyphenyl)ethyl]-3-pyridin-3-ylprop-2-enamide
CID 38091744
(E)-3-(1-benzyltriazol-4-yl)-N-(2,3,4-trifluorophenyl)prop-2-enamide
CID 26690687

Frequently Asked Questions

What is the IUPAC name of (E)-3-(1-benzyltriazol-4-yl)-N-[(1R)-1-(3-fluoro-4-methoxyphenyl)ethyl]prop-2-enamide?
The IUPAC name of (E)-3-(1-benzyltriazol-4-yl)-N-[(1R)-1-(3-fluoro-4-methoxyphenyl)ethyl]prop-2-enamide (CID 9142296) is (E)-3-(1-benzyltriazol-4-yl)-N-[(1R)-1-(3-fluoro-4-methoxyphenyl)ethyl]prop-2-enamide.
What is the SMILES notation for (E)-3-(1-benzyltriazol-4-yl)-N-[(1R)-1-(3-fluoro-4-methoxyphenyl)ethyl]prop-2-enamide?
The canonical SMILES for (E)-3-(1-benzyltriazol-4-yl)-N-[(1R)-1-(3-fluoro-4-methoxyphenyl)ethyl]prop-2-enamide is COc1ccc([C@@H](C)NC(=O)/C=C/c2cn(Cc3ccccc3)nn2)cc1F.
What is the InChIKey of (E)-3-(1-benzyltriazol-4-yl)-N-[(1R)-1-(3-fluoro-4-methoxyphenyl)ethyl]prop-2-enamide?
The InChIKey is MFGPZUIOVKPWKL-SLZMIMFISA-N. The full InChI is InChI=1S/C21H21FN4O2/c1-15(17-8-10-20(28-2)19(22)12-17)23-21(27)11-9-18-14-26(25-24-18)13-16-6-4-3-5-7-16/h3-12,14-15H,13H2,1-2H3,(H,23,27)/b11-9+/t15-/m1/s1.
What are the key properties of (E)-3-(1-benzyltriazol-4-yl)-N-[(1R)-1-(3-fluoro-4-methoxyphenyl)ethyl]prop-2-enamide?
(E)-3-(1-benzyltriazol-4-yl)-N-[(1R)-1-(3-fluoro-4-methoxyphenyl)ethyl]prop-2-enamide has a molecular weight of 380.42 g/mol, XLogP of 3.36, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(1-benzyltriazol-4-yl)-N-[(1R)-1-(3-fluoro-4-methoxyphenyl)ethyl]prop-2-enamide is sourced from PubChem (CID 9142296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).