N-[2-(2,4-difluorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]-3-(6-methylquinolin-2-yl)prop-2-enamide

C24H21F2N5O2 — CID 167442154

IUPACN-[2-(2,4-difluorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]-3-(6-methylquinolin-2-yl)prop-2-enamide
SMILESCc1ccc2nc(C=CC(=O)NCC(O)(Cn3cncn3)c3ccc(F)cc3F)ccc2c1
InChIInChI=1S/C24H21F2N5O2/c1-16-2-8-22-17(10-16)3-5-19(30-22)6-9-23(32)28-12-24(33,13-31-15-27-14-29-31)20-7-4-18(25)11-21(20)26/h2-11,14-15,33H,12-13H2,1H3,(H,28,32)
InChIKeyQSVLFFMMFKKEFX-UHFFFAOYSA-N
MW449.46 g/mol
LogP3.13
Rot. Bonds7

About N-[2-(2,4-difluorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]-3-(6-methylquinolin-2-yl)prop-2-enamide

N-[2-(2,4-difluorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]-3-(6-methylquinolin-2-yl)prop-2-enamide (PubChem CID 167442154) has the molecular formula C24H21F2N5O2 and a molecular weight of 449.46 g/mol. Its IUPAC name is N-[2-(2,4-difluorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]-3-(6-methylquinolin-2-yl)prop-2-enamide.

Molecular Properties

Compound NameN-[2-(2,4-difluorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]-3-(6-methylquinolin-2-yl)prop-2-enamide
PubChem CID167442154
Molecular FormulaC24H21F2N5O2
Molecular Weight449.46 g/mol
Exact Mass449.17
IUPAC NameN-[2-(2,4-difluorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]-3-(6-methylquinolin-2-yl)prop-2-enamide
SMILESCc1ccc2nc(C=CC(=O)NCC(O)(Cn3cncn3)c3ccc(F)cc3F)ccc2c1
InChIInChI=1S/C24H21F2N5O2/c1-16-2-8-22-17(10-16)3-5-19(30-22)6-9-23(32)28-12-24(33,13-31-15-27-14-29-31)20-7-4-18(25)11-21(20)26/h2-11,14-15,33H,12-13H2,1H3,(H,28,32)
InChIKeyQSVLFFMMFKKEFX-UHFFFAOYSA-N
XLogP3.13
TPSA92.93 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.46
LogP ≤ 53.13
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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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-(6-methylquinolin-2-yl)prop-2-enamide?
The IUPAC name of N-[2-(2,4-difluorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]-3-(6-methylquinolin-2-yl)prop-2-enamide (CID 167442154) is N-[2-(2,4-difluorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]-3-(6-methylquinolin-2-yl)prop-2-enamide.
What is the SMILES notation for N-[2-(2,4-difluorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]-3-(6-methylquinolin-2-yl)prop-2-enamide?
The canonical SMILES for N-[2-(2,4-difluorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]-3-(6-methylquinolin-2-yl)prop-2-enamide is Cc1ccc2nc(C=CC(=O)NCC(O)(Cn3cncn3)c3ccc(F)cc3F)ccc2c1.
What is the InChIKey of N-[2-(2,4-difluorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]-3-(6-methylquinolin-2-yl)prop-2-enamide?
The InChIKey is QSVLFFMMFKKEFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21F2N5O2/c1-16-2-8-22-17(10-16)3-5-19(30-22)6-9-23(32)28-12-24(33,13-31-15-27-14-29-31)20-7-4-18(25)11-21(20)26/h2-11,14-15,33H,12-13H2,1H3,(H,28,32).
What are the key properties of N-[2-(2,4-difluorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]-3-(6-methylquinolin-2-yl)prop-2-enamide?
N-[2-(2,4-difluorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]-3-(6-methylquinolin-2-yl)prop-2-enamide has a molecular weight of 449.46 g/mol, XLogP of 3.13, 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-(6-methylquinolin-2-yl)prop-2-enamide is sourced from PubChem (CID 167442154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).