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

C22H18Cl2F6N2O2 — CID 11713433

IUPAC2-[3-chloro-4-[[2-(3-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl-ethylamino]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol
SMILESCCN(Cc1nc(-c2cccc(Cl)c2)oc1C)c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1Cl
InChIInChI=1S/C22H18Cl2F6N2O2/c1-3-32(11-17-12(2)34-19(31-17)13-5-4-6-15(23)9-13)18-8-7-14(10-16(18)24)20(33,21(25,26)27)22(28,29)30/h4-10,33H,3,11H2,1-2H3
InChIKeyKNISWKWBHJJIBH-UHFFFAOYSA-N
MW527.29 g/mol
LogP7.30
Rot. Bonds6

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

2-[3-chloro-4-[[2-(3-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl-ethylamino]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol (PubChem CID 11713433) has the molecular formula C22H18Cl2F6N2O2 and a molecular weight of 527.29 g/mol. Its IUPAC name is 2-[3-chloro-4-[[2-(3-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl-ethylamino]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol.

Molecular Properties

Compound Name2-[3-chloro-4-[[2-(3-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl-ethylamino]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol
PubChem CID11713433
Molecular FormulaC22H18Cl2F6N2O2
Molecular Weight527.29 g/mol
Exact Mass526.06
IUPAC Name2-[3-chloro-4-[[2-(3-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl-ethylamino]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol
SMILESCCN(Cc1nc(-c2cccc(Cl)c2)oc1C)c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1Cl
InChIInChI=1S/C22H18Cl2F6N2O2/c1-3-32(11-17-12(2)34-19(31-17)13-5-4-6-15(23)9-13)18-8-7-14(10-16(18)24)20(33,21(25,26)27)22(28,29)30/h4-10,33H,3,11H2,1-2H3
InChIKeyKNISWKWBHJJIBH-UHFFFAOYSA-N
XLogP7.30
TPSA49.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.29
LogP ≤ 57.30
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-[3-chloro-4-[[2-(3-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methoxy]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol
CID 11691818
N-[[2-(3-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl]-N-ethylaniline
CID 141128904
2-[4-[[2-(3-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methoxy]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol
CID 11641273
2-[1-[[2-(4-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl]-2-methylindol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-ol
CID 11627507
2-[3-chloro-4-[ethyl(3-phenylpropyl)amino]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol
CID 11683624
1-[2-(3-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]-N-methyl-N-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]methanamine
CID 56745997
1,1,1,3,3,3-hexafluoro-2-[4-[[2-(4-fluoro-3-methylphenyl)-5-methyl-1,3-oxazol-4-yl]methoxy]-3-methylphenyl]propan-2-ol
CID 11719878
1,1,1,3,3,3-hexafluoro-2-[2-methyl-1-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methyl]-2,3-dihydroindol-5-yl]propan-2-ol
CID 11496479
2-(3-chlorophenyl)-5-methyl-4-[(4-methylimidazol-1-yl)methyl]-1,3-oxazole
CID 56759177
N-ethyl-N-[[5-methyl-2-(3-phenylmethoxyphenyl)-1,3-oxazol-4-yl]methyl]aniline
CID 141128901
methyl 2-[methyl-[[5-methyl-2-[3-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]methyl]amino]acetate
CID 56750581
1-[[2-(3-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl]-3-phenylurea
CID 46344183

Frequently Asked Questions

What is the IUPAC name of 2-[3-chloro-4-[[2-(3-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl-ethylamino]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol?
The IUPAC name of 2-[3-chloro-4-[[2-(3-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl-ethylamino]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol (CID 11713433) is 2-[3-chloro-4-[[2-(3-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl-ethylamino]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol.
What is the SMILES notation for 2-[3-chloro-4-[[2-(3-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl-ethylamino]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol?
The canonical SMILES for 2-[3-chloro-4-[[2-(3-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl-ethylamino]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol is CCN(Cc1nc(-c2cccc(Cl)c2)oc1C)c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1Cl.
What is the InChIKey of 2-[3-chloro-4-[[2-(3-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl-ethylamino]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol?
The InChIKey is KNISWKWBHJJIBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18Cl2F6N2O2/c1-3-32(11-17-12(2)34-19(31-17)13-5-4-6-15(23)9-13)18-8-7-14(10-16(18)24)20(33,21(25,26)27)22(28,29)30/h4-10,33H,3,11H2,1-2H3.
What are the key properties of 2-[3-chloro-4-[[2-(3-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl-ethylamino]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol?
2-[3-chloro-4-[[2-(3-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl-ethylamino]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol has a molecular weight of 527.29 g/mol, XLogP of 7.30, 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-[[2-(3-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl-ethylamino]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol is sourced from PubChem (CID 11713433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).