N-[2-(2,4-difluorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]-8-hydroxyquinoline-7-carboxamide

C21H17F2N5O3 — CID 146681632

IUPACN-[2-(2,4-difluorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]-8-hydroxyquinoline-7-carboxamide
SMILESO=C(NCC(O)(Cn1cncn1)c1ccc(F)cc1F)c1ccc2cccnc2c1O
InChIInChI=1S/C21H17F2N5O3/c22-14-4-6-16(17(23)8-14)21(31,10-28-12-24-11-27-28)9-26-20(30)15-5-3-13-2-1-7-25-18(13)19(15)29/h1-8,11-12,29,31H,9-10H2,(H,26,30)
InChIKeyGQQGCFUFJHYNEE-UHFFFAOYSA-N
MW425.40 g/mol
LogP2.13
Rot. Bonds6

About N-[2-(2,4-difluorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]-8-hydroxyquinoline-7-carboxamide

N-[2-(2,4-difluorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]-8-hydroxyquinoline-7-carboxamide (PubChem CID 146681632) has the molecular formula C21H17F2N5O3 and a molecular weight of 425.40 g/mol. Its IUPAC name is N-[2-(2,4-difluorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]-8-hydroxyquinoline-7-carboxamide.

Molecular Properties

Compound NameN-[2-(2,4-difluorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]-8-hydroxyquinoline-7-carboxamide
PubChem CID146681632
Molecular FormulaC21H17F2N5O3
Molecular Weight425.40 g/mol
Exact Mass425.13
IUPAC NameN-[2-(2,4-difluorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]-8-hydroxyquinoline-7-carboxamide
SMILESO=C(NCC(O)(Cn1cncn1)c1ccc(F)cc1F)c1ccc2cccnc2c1O
InChIInChI=1S/C21H17F2N5O3/c22-14-4-6-16(17(23)8-14)21(31,10-28-12-24-11-27-28)9-26-20(30)15-5-3-13-2-1-7-25-18(13)19(15)29/h1-8,11-12,29,31H,9-10H2,(H,26,30)
InChIKeyGQQGCFUFJHYNEE-UHFFFAOYSA-N
XLogP2.13
TPSA113.16 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.40
LogP ≤ 52.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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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]-8-hydroxyquinoline-7-carboxamide?
The IUPAC name of N-[2-(2,4-difluorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]-8-hydroxyquinoline-7-carboxamide (CID 146681632) is N-[2-(2,4-difluorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]-8-hydroxyquinoline-7-carboxamide.
What is the SMILES notation for N-[2-(2,4-difluorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]-8-hydroxyquinoline-7-carboxamide?
The canonical SMILES for N-[2-(2,4-difluorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]-8-hydroxyquinoline-7-carboxamide is O=C(NCC(O)(Cn1cncn1)c1ccc(F)cc1F)c1ccc2cccnc2c1O.
What is the InChIKey of N-[2-(2,4-difluorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]-8-hydroxyquinoline-7-carboxamide?
The InChIKey is GQQGCFUFJHYNEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17F2N5O3/c22-14-4-6-16(17(23)8-14)21(31,10-28-12-24-11-27-28)9-26-20(30)15-5-3-13-2-1-7-25-18(13)19(15)29/h1-8,11-12,29,31H,9-10H2,(H,26,30).
What are the key properties of N-[2-(2,4-difluorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]-8-hydroxyquinoline-7-carboxamide?
N-[2-(2,4-difluorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]-8-hydroxyquinoline-7-carboxamide has a molecular weight of 425.40 g/mol, XLogP of 2.13, 6 rotatable bonds, 3 hydrogen bond donors, and 7 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]-8-hydroxyquinoline-7-carboxamide is sourced from PubChem (CID 146681632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).