1-(6-chloroquinolin-2-yl)-2-(2,4-difluorophenyl)-1,1-difluoro-3-(1,2,4-triazol-1-yl)propan-2-ol

C20H13ClF4N4O — CID 71138772

IUPAC1-(6-chloroquinolin-2-yl)-2-(2,4-difluorophenyl)-1,1-difluoro-3-(1,2,4-triazol-1-yl)propan-2-ol
SMILESOC(Cn1cncn1)(c1ccc(F)cc1F)C(F)(F)c1ccc2cc(Cl)ccc2n1
InChIInChI=1S/C20H13ClF4N4O/c21-13-2-5-17-12(7-13)1-6-18(28-17)20(24,25)19(30,9-29-11-26-10-27-29)15-4-3-14(22)8-16(15)23/h1-8,10-11,30H,9H2
InChIKeyDWWBHYCWKISDQJ-UHFFFAOYSA-N
MW436.80 g/mol
LogP4.44
Rot. Bonds5

About 1-(6-chloroquinolin-2-yl)-2-(2,4-difluorophenyl)-1,1-difluoro-3-(1,2,4-triazol-1-yl)propan-2-ol

1-(6-chloroquinolin-2-yl)-2-(2,4-difluorophenyl)-1,1-difluoro-3-(1,2,4-triazol-1-yl)propan-2-ol (PubChem CID 71138772) has the molecular formula C20H13ClF4N4O and a molecular weight of 436.80 g/mol. Its IUPAC name is 1-(6-chloroquinolin-2-yl)-2-(2,4-difluorophenyl)-1,1-difluoro-3-(1,2,4-triazol-1-yl)propan-2-ol.

Molecular Properties

Compound Name1-(6-chloroquinolin-2-yl)-2-(2,4-difluorophenyl)-1,1-difluoro-3-(1,2,4-triazol-1-yl)propan-2-ol
PubChem CID71138772
Molecular FormulaC20H13ClF4N4O
Molecular Weight436.80 g/mol
Exact Mass436.07
IUPAC Name1-(6-chloroquinolin-2-yl)-2-(2,4-difluorophenyl)-1,1-difluoro-3-(1,2,4-triazol-1-yl)propan-2-ol
SMILESOC(Cn1cncn1)(c1ccc(F)cc1F)C(F)(F)c1ccc2cc(Cl)ccc2n1
InChIInChI=1S/C20H13ClF4N4O/c21-13-2-5-17-12(7-13)1-6-18(28-17)20(24,25)19(30,9-29-11-26-10-27-29)15-4-3-14(22)8-16(15)23/h1-8,10-11,30H,9H2
InChIKeyDWWBHYCWKISDQJ-UHFFFAOYSA-N
XLogP4.44
TPSA63.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.80
LogP ≤ 54.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2R)-1-(1,3-benzothiazol-2-yl)-2-(2,4-difluorophenyl)-1,1-difluoro-3-(1,2,4-triazol-1-yl)propan-2-ol
CID 10573484
2-(2,4-difluorophenyl)-3,3-dimethyl-4-sulfanyl-1-(1,2,4-triazol-1-yl)butan-2-ol
CID 139619155
2-(2,4-difluorophenyl)-4,4,5,5,5-pentafluoro-3-methyl-1-(1,2,4-triazol-1-yl)pentane-2,3-diol
CID 23324898
[4-[6-[2-(2,4-difluorophenyl)-1,1-difluoro-2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]-3-pyridinyl]phenyl] trifluoromethanesulfonate
CID 171811700
2-(2,4-difluorophenyl)-3-methyl-3-pyrimidin-4-yl-1-(1,2,4-triazol-1-yl)butan-2-ol
CID 18956517
1-tert-butylsulfanyl-2-(2,4-difluorophenyl)-1,1-difluoro-3-(1,2,4-triazol-1-yl)propan-2-ol
CID 10594877
3-(2,4-difluorophenyl)-2,2-difluoro-3-hydroxy-4-(1,2,4-triazol-1-yl)butanehydrazide
CID 19973099
(2R,3R)-3-(5-chloro-3-methylindazol-2-yl)-2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)butan-2-ol
CID 11998992
2-(2,4-difluorophenyl)-3-(1,2,4-triazol-1-yl)propane-1,2-diol
CID 10988840
2-(2,4-difluorophenyl)-1,1-difluoro-1-(4-methylphenyl)sulfanyl-3-(1,2,4-triazol-1-yl)propan-2-ol
CID 10596945
1-[4-[10-(6-chloroindol-1-yl)decyl]piperazin-1-yl]-2-(2,4-difluorophenyl)-3-(1,2,4-triazol-1-yl)propan-2-ol
CID 175409586
1-benzylsulfonyl-2-(2,4-difluorophenyl)-1,1-difluoro-3-(1,2,4-triazol-1-yl)propan-2-ol
CID 10717458

Frequently Asked Questions

What is the IUPAC name of 1-(6-chloroquinolin-2-yl)-2-(2,4-difluorophenyl)-1,1-difluoro-3-(1,2,4-triazol-1-yl)propan-2-ol?
The IUPAC name of 1-(6-chloroquinolin-2-yl)-2-(2,4-difluorophenyl)-1,1-difluoro-3-(1,2,4-triazol-1-yl)propan-2-ol (CID 71138772) is 1-(6-chloroquinolin-2-yl)-2-(2,4-difluorophenyl)-1,1-difluoro-3-(1,2,4-triazol-1-yl)propan-2-ol.
What is the SMILES notation for 1-(6-chloroquinolin-2-yl)-2-(2,4-difluorophenyl)-1,1-difluoro-3-(1,2,4-triazol-1-yl)propan-2-ol?
The canonical SMILES for 1-(6-chloroquinolin-2-yl)-2-(2,4-difluorophenyl)-1,1-difluoro-3-(1,2,4-triazol-1-yl)propan-2-ol is OC(Cn1cncn1)(c1ccc(F)cc1F)C(F)(F)c1ccc2cc(Cl)ccc2n1.
What is the InChIKey of 1-(6-chloroquinolin-2-yl)-2-(2,4-difluorophenyl)-1,1-difluoro-3-(1,2,4-triazol-1-yl)propan-2-ol?
The InChIKey is DWWBHYCWKISDQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13ClF4N4O/c21-13-2-5-17-12(7-13)1-6-18(28-17)20(24,25)19(30,9-29-11-26-10-27-29)15-4-3-14(22)8-16(15)23/h1-8,10-11,30H,9H2.
What are the key properties of 1-(6-chloroquinolin-2-yl)-2-(2,4-difluorophenyl)-1,1-difluoro-3-(1,2,4-triazol-1-yl)propan-2-ol?
1-(6-chloroquinolin-2-yl)-2-(2,4-difluorophenyl)-1,1-difluoro-3-(1,2,4-triazol-1-yl)propan-2-ol has a molecular weight of 436.80 g/mol, XLogP of 4.44, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-chloroquinolin-2-yl)-2-(2,4-difluorophenyl)-1,1-difluoro-3-(1,2,4-triazol-1-yl)propan-2-ol is sourced from PubChem (CID 71138772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).