[4-(4-chlorophenyl)-5-(2,2,2-trifluoroethoxy)pyrimidin-2-yl] N-[[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]methyl]carbamate

C17H10ClF6N5O4 — CID 118249782

IUPAC[4-(4-chlorophenyl)-5-(2,2,2-trifluoroethoxy)pyrimidin-2-yl] N-[[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]methyl]carbamate
SMILESO=C(NCc1nc(C(F)(F)F)no1)Oc1ncc(OCC(F)(F)F)c(-c2ccc(Cl)cc2)n1
InChIInChI=1S/C17H10ClF6N5O4/c18-9-3-1-8(2-4-9)12-10(31-7-16(19,20)21)5-25-14(28-12)32-15(30)26-6-11-27-13(29-33-11)17(22,23)24/h1-5H,6-7H2,(H,26,30)
InChIKeyBDBSUEVISVGVCI-UHFFFAOYSA-N
MW497.74 g/mol
LogP4.43
Rot. Bonds6

About [4-(4-chlorophenyl)-5-(2,2,2-trifluoroethoxy)pyrimidin-2-yl] N-[[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]methyl]carbamate

[4-(4-chlorophenyl)-5-(2,2,2-trifluoroethoxy)pyrimidin-2-yl] N-[[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]methyl]carbamate (PubChem CID 118249782) has the molecular formula C17H10ClF6N5O4 and a molecular weight of 497.74 g/mol. Its IUPAC name is [4-(4-chlorophenyl)-5-(2,2,2-trifluoroethoxy)pyrimidin-2-yl] N-[[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]methyl]carbamate.

Molecular Properties

Compound Name[4-(4-chlorophenyl)-5-(2,2,2-trifluoroethoxy)pyrimidin-2-yl] N-[[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]methyl]carbamate
PubChem CID118249782
Molecular FormulaC17H10ClF6N5O4
Molecular Weight497.74 g/mol
Exact Mass497.03
IUPAC Name[4-(4-chlorophenyl)-5-(2,2,2-trifluoroethoxy)pyrimidin-2-yl] N-[[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]methyl]carbamate
SMILESO=C(NCc1nc(C(F)(F)F)no1)Oc1ncc(OCC(F)(F)F)c(-c2ccc(Cl)cc2)n1
InChIInChI=1S/C17H10ClF6N5O4/c18-9-3-1-8(2-4-9)12-10(31-7-16(19,20)21)5-25-14(28-12)32-15(30)26-6-11-27-13(29-33-11)17(22,23)24/h1-5H,6-7H2,(H,26,30)
InChIKeyBDBSUEVISVGVCI-UHFFFAOYSA-N
XLogP4.43
TPSA112.26 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.74
LogP ≤ 54.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

[4-(4-chlorophenyl)-5-(2,2,2-trifluoroethoxy)pyrimidin-2-yl] N-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]carbamate
CID 118249779
5-(4-chlorophenyl)-2-methyl-6-(2,2,2-trifluoroethoxy)-N-[[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]methyl]-1,2-dihydropyridine-3-carboxamide
CID 163550473
4-(4-chlorophenyl)-5-(cyclopropylmethoxy)-N-[[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]methyl]pyridine-2-carboxamide;4-(4-chlorophenyl)-N-[(5-methyl-1,2-oxazol-3-yl)methyl]-5-(2,2,2-trifluoroethoxy)pyridine-2-carboxamide
CID 159153975
4-(4-chlorophenyl)-N-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl]-5-(2,2,2-trifluoroethoxy)pyridine-2-carboxamide
CID 56928692
5-(4-chloro-2-fluorophenyl)-6-(2,2,2-trifluoroethoxy)-N-[[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]methyl]pyridine-3-carboxamide
CID 56929372
5-(3,4-difluorophenyl)-6-(2-methoxyethoxy)-N-[[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]methyl]pyridine-3-carboxamide
CID 56929560
6-cyclobutyloxy-5-(3,4-difluorophenyl)-N-[[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]methyl]pyridine-3-carboxamide
CID 56929464
1-[2,6-dichloro-4-[(1R)-2,2,2-trifluoro-1-hydroxyethyl]phenyl]-3-[[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]methyl]urea
CID 130274728
5-(4-chlorophenyl)-6-cyclobutyloxy-N-(pyridin-2-ylmethyl)pyridine-3-carboxamide;5-(4-chlorophenyl)-6-(2-hydroxyethoxy)-N-[[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]methyl]pyridine-3-carboxamide
CID 66687182
N-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-2,2-dimethylpropanamide
CID 2991645
N-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-(2,2,2-trifluoroethoxy)aniline
CID 60537777
2-(4-chlorophenoxy)-N-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]acetamide
CID 2990154

Frequently Asked Questions

What is the IUPAC name of [4-(4-chlorophenyl)-5-(2,2,2-trifluoroethoxy)pyrimidin-2-yl] N-[[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]methyl]carbamate?
The IUPAC name of [4-(4-chlorophenyl)-5-(2,2,2-trifluoroethoxy)pyrimidin-2-yl] N-[[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]methyl]carbamate (CID 118249782) is [4-(4-chlorophenyl)-5-(2,2,2-trifluoroethoxy)pyrimidin-2-yl] N-[[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]methyl]carbamate.
What is the SMILES notation for [4-(4-chlorophenyl)-5-(2,2,2-trifluoroethoxy)pyrimidin-2-yl] N-[[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]methyl]carbamate?
The canonical SMILES for [4-(4-chlorophenyl)-5-(2,2,2-trifluoroethoxy)pyrimidin-2-yl] N-[[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]methyl]carbamate is O=C(NCc1nc(C(F)(F)F)no1)Oc1ncc(OCC(F)(F)F)c(-c2ccc(Cl)cc2)n1.
What is the InChIKey of [4-(4-chlorophenyl)-5-(2,2,2-trifluoroethoxy)pyrimidin-2-yl] N-[[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]methyl]carbamate?
The InChIKey is BDBSUEVISVGVCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H10ClF6N5O4/c18-9-3-1-8(2-4-9)12-10(31-7-16(19,20)21)5-25-14(28-12)32-15(30)26-6-11-27-13(29-33-11)17(22,23)24/h1-5H,6-7H2,(H,26,30).
What are the key properties of [4-(4-chlorophenyl)-5-(2,2,2-trifluoroethoxy)pyrimidin-2-yl] N-[[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]methyl]carbamate?
[4-(4-chlorophenyl)-5-(2,2,2-trifluoroethoxy)pyrimidin-2-yl] N-[[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]methyl]carbamate has a molecular weight of 497.74 g/mol, XLogP of 4.43, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-chlorophenyl)-5-(2,2,2-trifluoroethoxy)pyrimidin-2-yl] N-[[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]methyl]carbamate is sourced from PubChem (CID 118249782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).