2-[4-[[2-(3-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl-(2,2,2-trifluoroethyl)amino]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol

C22H16ClF9N2O2 — CID 11713676

IUPAC2-[4-[[2-(3-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl-(2,2,2-trifluoroethyl)amino]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol
SMILESCc1oc(-c2cccc(Cl)c2)nc1CN(CC(F)(F)F)c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1
InChIInChI=1S/C22H16ClF9N2O2/c1-12-17(33-18(36-12)13-3-2-4-15(23)9-13)10-34(11-19(24,25)26)16-7-5-14(6-8-16)20(35,21(27,28)29)22(30,31)32/h2-9,35H,10-11H2,1H3
InChIKeyXETFRQSXUSJFTQ-UHFFFAOYSA-N
MW546.82 g/mol
LogP7.18
Rot. Bonds6

About 2-[4-[[2-(3-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl-(2,2,2-trifluoroethyl)amino]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol

2-[4-[[2-(3-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl-(2,2,2-trifluoroethyl)amino]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol (PubChem CID 11713676) has the molecular formula C22H16ClF9N2O2 and a molecular weight of 546.82 g/mol. Its IUPAC name is 2-[4-[[2-(3-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl-(2,2,2-trifluoroethyl)amino]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol.

Molecular Properties

Compound Name2-[4-[[2-(3-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl-(2,2,2-trifluoroethyl)amino]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol
PubChem CID11713676
Molecular FormulaC22H16ClF9N2O2
Molecular Weight546.82 g/mol
Exact Mass546.08
IUPAC Name2-[4-[[2-(3-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl-(2,2,2-trifluoroethyl)amino]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol
SMILESCc1oc(-c2cccc(Cl)c2)nc1CN(CC(F)(F)F)c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1
InChIInChI=1S/C22H16ClF9N2O2/c1-12-17(33-18(36-12)13-3-2-4-15(23)9-13)10-34(11-19(24,25)26)16-7-5-14(6-8-16)20(35,21(27,28)29)22(30,31)32/h2-9,35H,10-11H2,1H3
InChIKeyXETFRQSXUSJFTQ-UHFFFAOYSA-N
XLogP7.18
TPSA49.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.82
LogP ≤ 57.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-[4-[[2-(3-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl-(2,2,2-trifluoroethyl)amino]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol with MolForge

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Related Compounds

1-{[2-(3-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-N-{2-[ethyl(phenyl)amino]ethyl}piperidine-4-carboxamide
CID 3241992
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-(3-Chloro-4-(ethyl((5-methyl-2-(3-(trifluoromethyl)phenyl)oxazol-4-yl)methyl)amino)phenyl)-1,1,1,3,3,3-hexafluoropropan-2-ol
CID 11721039
[1-[[2-(3-Chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl]piperidin-3-yl]-[4-(4-fluorophenyl)piperazin-1-yl]methanone
CID 16008063
7-Chloro-5-(2-chlorophenyl)-1-{[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-YL]methyl}-2,3-dihydro-1H-1,4-benzodiazepin-2-one
CID 16016758
2-(2-Chlorophenyl)-4-{[2-(4-fluorophenyl)pyrrolidin-1-yl]methyl}-5-methyl-1,3-oxazole
CID 16191399
1-[4-(1,3-Benzoxazol-2-yl)butyl]-4-(4-chlorophenyl)piperidin-4-ol
CID 127051863
4-[2-Oxo-8-[[2-phenyl-5-(2,4,5-trifluorophenyl)-1,3-oxazol-4-yl]methyl]-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid
CID 66765377
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

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[2-(3-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl-(2,2,2-trifluoroethyl)amino]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol?
The IUPAC name of 2-[4-[[2-(3-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl-(2,2,2-trifluoroethyl)amino]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol (CID 11713676) is 2-[4-[[2-(3-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl-(2,2,2-trifluoroethyl)amino]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol.
What is the SMILES notation for 2-[4-[[2-(3-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl-(2,2,2-trifluoroethyl)amino]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol?
The canonical SMILES for 2-[4-[[2-(3-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl-(2,2,2-trifluoroethyl)amino]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol is Cc1oc(-c2cccc(Cl)c2)nc1CN(CC(F)(F)F)c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1.
What is the InChIKey of 2-[4-[[2-(3-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl-(2,2,2-trifluoroethyl)amino]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol?
The InChIKey is XETFRQSXUSJFTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16ClF9N2O2/c1-12-17(33-18(36-12)13-3-2-4-15(23)9-13)10-34(11-19(24,25)26)16-7-5-14(6-8-16)20(35,21(27,28)29)22(30,31)32/h2-9,35H,10-11H2,1H3.
What are the key properties of 2-[4-[[2-(3-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl-(2,2,2-trifluoroethyl)amino]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol?
2-[4-[[2-(3-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl-(2,2,2-trifluoroethyl)amino]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol has a molecular weight of 546.82 g/mol, XLogP of 7.18, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[2-(3-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl-(2,2,2-trifluoroethyl)amino]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol is sourced from PubChem (CID 11713676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).