2-[3-chloro-4-[ethyl-[[5-methyl-2-[3-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]methyl]amino]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol

C23H18ClF9N2O2 — CID 11721039

IUPAC2-[3-chloro-4-[ethyl-[[5-methyl-2-[3-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]methyl]amino]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol
SMILESCCN(Cc1nc(-c2cccc(C(F)(F)F)c2)oc1C)c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1Cl
InChIInChI=1S/C23H18ClF9N2O2/c1-3-35(18-8-7-14(10-16(18)24)20(36,22(28,29)30)23(31,32)33)11-17-12(2)37-19(34-17)13-5-4-6-15(9-13)21(25,26)27/h4-10,36H,3,11H2,1-2H3
InChIKeyKIBPLVVEBAJZRG-UHFFFAOYSA-N
MW560.84 g/mol
LogP7.66
Rot. Bonds6

About 2-[3-chloro-4-[ethyl-[[5-methyl-2-[3-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]methyl]amino]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol

2-[3-chloro-4-[ethyl-[[5-methyl-2-[3-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]methyl]amino]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol (PubChem CID 11721039) has the molecular formula C23H18ClF9N2O2 and a molecular weight of 560.84 g/mol. Its IUPAC name is 2-[3-chloro-4-[ethyl-[[5-methyl-2-[3-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]methyl]amino]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol.

Molecular Properties

Compound Name2-[3-chloro-4-[ethyl-[[5-methyl-2-[3-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]methyl]amino]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol
PubChem CID11721039
Molecular FormulaC23H18ClF9N2O2
Molecular Weight560.84 g/mol
Exact Mass560.09
IUPAC Name2-[3-chloro-4-[ethyl-[[5-methyl-2-[3-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]methyl]amino]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol
SMILESCCN(Cc1nc(-c2cccc(C(F)(F)F)c2)oc1C)c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1Cl
InChIInChI=1S/C23H18ClF9N2O2/c1-3-35(18-8-7-14(10-16(18)24)20(36,22(28,29)30)23(31,32)33)11-17-12(2)37-19(34-17)13-5-4-6-15(9-13)21(25,26)27/h4-10,36H,3,11H2,1-2H3
InChIKeyKIBPLVVEBAJZRG-UHFFFAOYSA-N
XLogP7.66
TPSA49.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.84
LogP ≤ 57.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}

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Related Compounds

2-(4-(Ethyl((5-methyl-2-(3-(trifluoromethyl)phenyl)oxazol-4-yl)methyl)amino)phenyl)-1,1,1,3,3,3-hexafluoropropan-2-ol
CID 11584508
1,1,1,3,3,3-Hexafluoro-2-(4-(((5-methyl-2-(3-(trifluoromethyl)phenyl)oxazol-4-yl)methyl)(2,2,2-trifluoroethyl)amino)phenyl)propan-2-ol
CID 11592304
2-(4-(((2-(3-Chlorophenyl)-5-methyloxazol-4-yl)methyl)(methyl)amino)phenyl)-1,1,1,3,3,3-hexafluoropropan-2-ol
CID 11698867
2-(3-Chloro-4-(((2-(3-chlorophenyl)-5-methyloxazol-4-yl)methyl)(ethyl)amino)phenyl)-1,1,1,3,3,3-hexafluoropropan-2-ol
CID 11713433
2-(4-(((2-(3-Chlorophenyl)-5-methyloxazol-4-yl)methyl)(2,2,2-trifluoroethyl)amino)phenyl)-1,1,1,3,3,3-hexafluoropropan-2-ol
CID 11713676
[1-[[2-(3-Chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl]piperidin-3-yl]-[4-(4-fluorophenyl)piperazin-1-yl]methanone
CID 16008063
4-[8-[[5-(3-Chloro-4-fluorophenyl)-2-phenyl-1,3-oxazol-4-yl]methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid
CID 66765618
4-[8-[[5-(3-Chloro-4-fluorophenyl)-2-cyclopropyl-1,3-oxazol-4-yl]methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid
CID 86766073
4-(4-(2-Chlorophenyl)-2-phenyloxazol-5-yl)-N,N-diethylaniline
CID 3016995
7-Chloro-1-{[2-(4-chlorophenyl)-5-methyl-1,3-oxazol-4-YL]methyl}-5-phenyl-2,3-dihydro-1H-1,4-benzodiazepin-2-one
CID 16016766
[1-[[2-(3-Chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl]piperidin-4-yl]-[4-(2-fluorophenyl)piperazin-1-yl]methanone
CID 5309641
7-chloro-5-(2-fluorophenyl)-3-methyl-1-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methyl]-1,3-dihydro-2H-1,4-benzodiazepin-2-one
CID 15945507

Frequently Asked Questions

What is the IUPAC name of 2-[3-chloro-4-[ethyl-[[5-methyl-2-[3-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]methyl]amino]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol?
The IUPAC name of 2-[3-chloro-4-[ethyl-[[5-methyl-2-[3-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]methyl]amino]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol (CID 11721039) is 2-[3-chloro-4-[ethyl-[[5-methyl-2-[3-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]methyl]amino]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol.
What is the SMILES notation for 2-[3-chloro-4-[ethyl-[[5-methyl-2-[3-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]methyl]amino]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol?
The canonical SMILES for 2-[3-chloro-4-[ethyl-[[5-methyl-2-[3-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]methyl]amino]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol is CCN(Cc1nc(-c2cccc(C(F)(F)F)c2)oc1C)c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1Cl.
What is the InChIKey of 2-[3-chloro-4-[ethyl-[[5-methyl-2-[3-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]methyl]amino]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol?
The InChIKey is KIBPLVVEBAJZRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18ClF9N2O2/c1-3-35(18-8-7-14(10-16(18)24)20(36,22(28,29)30)23(31,32)33)11-17-12(2)37-19(34-17)13-5-4-6-15(9-13)21(25,26)27/h4-10,36H,3,11H2,1-2H3.
What are the key properties of 2-[3-chloro-4-[ethyl-[[5-methyl-2-[3-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]methyl]amino]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol?
2-[3-chloro-4-[ethyl-[[5-methyl-2-[3-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]methyl]amino]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol has a molecular weight of 560.84 g/mol, XLogP of 7.66, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-chloro-4-[ethyl-[[5-methyl-2-[3-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]methyl]amino]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol is sourced from PubChem (CID 11721039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).