N-[2-(2,4-difluorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]-N-methylquinoline-2-carboxamide

C22H19F2N5O2 — CID 178072349

IUPACN-[2-(2,4-difluorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]-N-methylquinoline-2-carboxamide
SMILESCN(CC(O)(Cn1cncn1)c1ccc(F)cc1F)C(=O)c1ccc2ccccc2n1
InChIInChI=1S/C22H19F2N5O2/c1-28(21(30)20-9-6-15-4-2-3-5-19(15)27-20)11-22(31,12-29-14-25-13-26-29)17-8-7-16(23)10-18(17)24/h2-10,13-14,31H,11-12H2,1H3
InChIKeyBSBBPWUDFMDGSO-UHFFFAOYSA-N
MW423.42 g/mol
LogP2.76
Rot. Bonds6

About N-[2-(2,4-difluorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]-N-methylquinoline-2-carboxamide

N-[2-(2,4-difluorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]-N-methylquinoline-2-carboxamide (PubChem CID 178072349) has the molecular formula C22H19F2N5O2 and a molecular weight of 423.42 g/mol. Its IUPAC name is N-[2-(2,4-difluorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]-N-methylquinoline-2-carboxamide.

Molecular Properties

Compound NameN-[2-(2,4-difluorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]-N-methylquinoline-2-carboxamide
PubChem CID178072349
Molecular FormulaC22H19F2N5O2
Molecular Weight423.42 g/mol
Exact Mass423.15
IUPAC NameN-[2-(2,4-difluorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]-N-methylquinoline-2-carboxamide
SMILESCN(CC(O)(Cn1cncn1)c1ccc(F)cc1F)C(=O)c1ccc2ccccc2n1
InChIInChI=1S/C22H19F2N5O2/c1-28(21(30)20-9-6-15-4-2-3-5-19(15)27-20)11-22(31,12-29-14-25-13-26-29)17-8-7-16(23)10-18(17)24/h2-10,13-14,31H,11-12H2,1H3
InChIKeyBSBBPWUDFMDGSO-UHFFFAOYSA-N
XLogP2.76
TPSA84.14 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.42
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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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]-N-methylquinoline-2-carboxamide?
The IUPAC name of N-[2-(2,4-difluorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]-N-methylquinoline-2-carboxamide (CID 178072349) is N-[2-(2,4-difluorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]-N-methylquinoline-2-carboxamide.
What is the SMILES notation for N-[2-(2,4-difluorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]-N-methylquinoline-2-carboxamide?
The canonical SMILES for N-[2-(2,4-difluorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]-N-methylquinoline-2-carboxamide is CN(CC(O)(Cn1cncn1)c1ccc(F)cc1F)C(=O)c1ccc2ccccc2n1.
What is the InChIKey of N-[2-(2,4-difluorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]-N-methylquinoline-2-carboxamide?
The InChIKey is BSBBPWUDFMDGSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19F2N5O2/c1-28(21(30)20-9-6-15-4-2-3-5-19(15)27-20)11-22(31,12-29-14-25-13-26-29)17-8-7-16(23)10-18(17)24/h2-10,13-14,31H,11-12H2,1H3.
What are the key properties of N-[2-(2,4-difluorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]-N-methylquinoline-2-carboxamide?
N-[2-(2,4-difluorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]-N-methylquinoline-2-carboxamide has a molecular weight of 423.42 g/mol, XLogP of 2.76, 6 rotatable bonds, 1 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]-N-methylquinoline-2-carboxamide is sourced from PubChem (CID 178072349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).