[1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-chlorotriazol-4-yl]-[3-(2-chlorophenyl)-5-(hydroxymethyl)-1,2-oxazol-4-yl]methanone

C22H12Cl2F6N4O3 — CID 10312020

IUPAC[1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-chlorotriazol-4-yl]-[3-(2-chlorophenyl)-5-(hydroxymethyl)-1,2-oxazol-4-yl]methanone
SMILESO=C(c1nnn(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c1Cl)c1c(-c2ccccc2Cl)noc1CO
InChIInChI=1S/C22H12Cl2F6N4O3/c23-14-4-2-1-3-13(14)17-16(15(9-35)37-32-17)19(36)18-20(24)34(33-31-18)8-10-5-11(21(25,26)27)7-12(6-10)22(28,29)30/h1-7,35H,8-9H2
InChIKeySPVWDBIZESXZSS-UHFFFAOYSA-N
MW565.26 g/mol
LogP6.05
Rot. Bonds6

About [1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-chlorotriazol-4-yl]-[3-(2-chlorophenyl)-5-(hydroxymethyl)-1,2-oxazol-4-yl]methanone

[1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-chlorotriazol-4-yl]-[3-(2-chlorophenyl)-5-(hydroxymethyl)-1,2-oxazol-4-yl]methanone (PubChem CID 10312020) has the molecular formula C22H12Cl2F6N4O3 and a molecular weight of 565.26 g/mol. Its IUPAC name is [1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-chlorotriazol-4-yl]-[3-(2-chlorophenyl)-5-(hydroxymethyl)-1,2-oxazol-4-yl]methanone.

Molecular Properties

Compound Name[1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-chlorotriazol-4-yl]-[3-(2-chlorophenyl)-5-(hydroxymethyl)-1,2-oxazol-4-yl]methanone
PubChem CID10312020
Molecular FormulaC22H12Cl2F6N4O3
Molecular Weight565.26 g/mol
Exact Mass564.02
IUPAC Name[1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-chlorotriazol-4-yl]-[3-(2-chlorophenyl)-5-(hydroxymethyl)-1,2-oxazol-4-yl]methanone
SMILESO=C(c1nnn(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c1Cl)c1c(-c2ccccc2Cl)noc1CO
InChIInChI=1S/C22H12Cl2F6N4O3/c23-14-4-2-1-3-13(14)17-16(15(9-35)37-32-17)19(36)18-20(24)34(33-31-18)8-10-5-11(21(25,26)27)7-12(6-10)22(28,29)30/h1-7,35H,8-9H2
InChIKeySPVWDBIZESXZSS-UHFFFAOYSA-N
XLogP6.05
TPSA94.04 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500565.26
LogP ≤ 56.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

[1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-[2-(dimethylamino)ethyl-methylamino]triazol-4-yl]-[3-(2-chlorophenyl)-5-(hydroxymethyl)-1,2-oxazol-4-yl]methanone
CID 21087770
[1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-pyridin-4-yltriazol-4-yl]-[5-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-3-(2-chlorophenyl)-1,2-oxazol-4-yl]methanone
CID 87705496
[5-[1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-chlorotriazol-4-yl]-3-(hydroxymethyl)-1,2-oxazol-4-yl]-(2-chlorophenyl)methanone
CID 86601256
[1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-pyrimidin-5-yltriazol-4-yl]-[5-(2-chlorophenyl)-3-(hydroxymethyl)-1,2-oxazol-4-yl]methanone
CID 87716662
4-[1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-pyridin-4-yltriazole-4-carbonyl]-5-(2-chlorophenyl)-1,2-oxazole-3-carbaldehyde
CID 10290025
1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-chloro-N-[(2-chlorophenyl)methyl]triazole-4-carboxamide
CID 10311263
[1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-chlorotriazol-4-yl]-[5-(2-tert-butylsilyloxypropan-2-yl)-3-(2,6-difluorophenyl)-1,2-oxazol-4-yl]methanone
CID 154483722
[2-[1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-phenyltriazol-4-yl]phenyl]-(2-chlorophenyl)methanone
CID 59644536
5-[1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-phenyltriazol-4-yl]-4-(2-chlorobenzoyl)-1,2-oxazole-3-carbaldehyde
CID 87705600
1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-(2-chlorophenyl)-N-methyl-5-phenyltriazole-4-carboxamide
CID 58673177
[3-(2-chlorophenyl)-5-(oxan-2-yloxymethyl)-1,2-oxazol-4-yl]-[1-[[2-fluoro-5-(trifluoromethyl)phenyl]methyl]-5-pyridin-3-yltriazol-4-yl]methanone
CID 69124036
3-[1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-pyridin-4-yltriazol-4-yl]-4-(2-chlorophenyl)-[1,2]oxazolo[4,3-c]pyridine
CID 87705436

Frequently Asked Questions

What is the IUPAC name of [1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-chlorotriazol-4-yl]-[3-(2-chlorophenyl)-5-(hydroxymethyl)-1,2-oxazol-4-yl]methanone?
The IUPAC name of [1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-chlorotriazol-4-yl]-[3-(2-chlorophenyl)-5-(hydroxymethyl)-1,2-oxazol-4-yl]methanone (CID 10312020) is [1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-chlorotriazol-4-yl]-[3-(2-chlorophenyl)-5-(hydroxymethyl)-1,2-oxazol-4-yl]methanone.
What is the SMILES notation for [1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-chlorotriazol-4-yl]-[3-(2-chlorophenyl)-5-(hydroxymethyl)-1,2-oxazol-4-yl]methanone?
The canonical SMILES for [1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-chlorotriazol-4-yl]-[3-(2-chlorophenyl)-5-(hydroxymethyl)-1,2-oxazol-4-yl]methanone is O=C(c1nnn(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c1Cl)c1c(-c2ccccc2Cl)noc1CO.
What is the InChIKey of [1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-chlorotriazol-4-yl]-[3-(2-chlorophenyl)-5-(hydroxymethyl)-1,2-oxazol-4-yl]methanone?
The InChIKey is SPVWDBIZESXZSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H12Cl2F6N4O3/c23-14-4-2-1-3-13(14)17-16(15(9-35)37-32-17)19(36)18-20(24)34(33-31-18)8-10-5-11(21(25,26)27)7-12(6-10)22(28,29)30/h1-7,35H,8-9H2.
What are the key properties of [1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-chlorotriazol-4-yl]-[3-(2-chlorophenyl)-5-(hydroxymethyl)-1,2-oxazol-4-yl]methanone?
[1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-chlorotriazol-4-yl]-[3-(2-chlorophenyl)-5-(hydroxymethyl)-1,2-oxazol-4-yl]methanone has a molecular weight of 565.26 g/mol, XLogP of 6.05, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-chlorotriazol-4-yl]-[3-(2-chlorophenyl)-5-(hydroxymethyl)-1,2-oxazol-4-yl]methanone is sourced from PubChem (CID 10312020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).