2-(2-cyclopropyl-2-oxoethyl)-N-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-6-methylpyrimidine-4-carboxamide

C19H17F4N3O2 — CID 161458996

IUPAC2-(2-cyclopropyl-2-oxoethyl)-N-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-6-methylpyrimidine-4-carboxamide
SMILESCc1cc(C(=O)NCc2cc(F)cc(C(F)(F)F)c2)nc(CC(=O)C2CC2)n1
InChIInChI=1S/C19H17F4N3O2/c1-10-4-15(26-17(25-10)8-16(27)12-2-3-12)18(28)24-9-11-5-13(19(21,22)23)7-14(20)6-11/h4-7,12H,2-3,8-9H2,1H3,(H,24,28)
InChIKeyWBNWCUPRUCBYOR-UHFFFAOYSA-N
MW395.36 g/mol
LogP3.39
Rot. Bonds6

About 2-(2-cyclopropyl-2-oxoethyl)-N-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-6-methylpyrimidine-4-carboxamide

2-(2-cyclopropyl-2-oxoethyl)-N-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-6-methylpyrimidine-4-carboxamide (PubChem CID 161458996) has the molecular formula C19H17F4N3O2 and a molecular weight of 395.36 g/mol. Its IUPAC name is 2-(2-cyclopropyl-2-oxoethyl)-N-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-6-methylpyrimidine-4-carboxamide.

Molecular Properties

Compound Name2-(2-cyclopropyl-2-oxoethyl)-N-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-6-methylpyrimidine-4-carboxamide
PubChem CID161458996
Molecular FormulaC19H17F4N3O2
Molecular Weight395.36 g/mol
Exact Mass395.13
IUPAC Name2-(2-cyclopropyl-2-oxoethyl)-N-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-6-methylpyrimidine-4-carboxamide
SMILESCc1cc(C(=O)NCc2cc(F)cc(C(F)(F)F)c2)nc(CC(=O)C2CC2)n1
InChIInChI=1S/C19H17F4N3O2/c1-10-4-15(26-17(25-10)8-16(27)12-2-3-12)18(28)24-9-11-5-13(19(21,22)23)7-14(20)6-11/h4-7,12H,2-3,8-9H2,1H3,(H,24,28)
InChIKeyWBNWCUPRUCBYOR-UHFFFAOYSA-N
XLogP3.39
TPSA71.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.36
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(2-cyclopropyl-2-oxoethyl)-6-methyl-N-[[3-(trifluoromethyl)phenyl]methyl]pyrimidine-4-carboxamide
CID 157486902
2-(2-cyclopropyl-2-oxoethyl)-N-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-6-methylpyridine-4-carboxamide
CID 160783831
2-(cyclopropanecarbonylamino)-N-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-6-methylpyrimidine-4-carboxamide
CID 67510781
N-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]acetamide
CID 20717933
2-(2-cyclopropyl-2-oxoethyl)-6-methyl-N-[1-[3-(trifluoromethoxy)phenyl]ethyl]pyrimidine-4-carboxamide
CID 162025687
2-(2-aminoethyl)-N-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-1,3-oxazole-4-carboxamide
CID 3808583
2-(2-cyclopropyl-2-oxoethyl)-N-[[5-ethyl-6-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]pyrimidine-4-carboxamide
CID 159993414
N-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-1-(7-methoxy-4-methylquinazolin-2-yl)piperidine-4-carboxamide
CID 28955325
2-(1-amino-2-hydroxyethyl)-N-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-1,3-oxazole-4-carboxamide
CID 3789915
2-amino-N-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]acetamide
CID 58597427
4-(2-aminoethoxy)-N-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-3-methoxybenzamide
CID 118772096
2-(2-cyclopropyl-2-oxoethyl)-N-[[3-(trifluoromethyl)phenyl]methyl]pyridine-4-carboxamide
CID 149457957

Frequently Asked Questions

What is the IUPAC name of 2-(2-cyclopropyl-2-oxoethyl)-N-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-6-methylpyrimidine-4-carboxamide?
The IUPAC name of 2-(2-cyclopropyl-2-oxoethyl)-N-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-6-methylpyrimidine-4-carboxamide (CID 161458996) is 2-(2-cyclopropyl-2-oxoethyl)-N-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-6-methylpyrimidine-4-carboxamide.
What is the SMILES notation for 2-(2-cyclopropyl-2-oxoethyl)-N-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-6-methylpyrimidine-4-carboxamide?
The canonical SMILES for 2-(2-cyclopropyl-2-oxoethyl)-N-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-6-methylpyrimidine-4-carboxamide is Cc1cc(C(=O)NCc2cc(F)cc(C(F)(F)F)c2)nc(CC(=O)C2CC2)n1.
What is the InChIKey of 2-(2-cyclopropyl-2-oxoethyl)-N-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-6-methylpyrimidine-4-carboxamide?
The InChIKey is WBNWCUPRUCBYOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17F4N3O2/c1-10-4-15(26-17(25-10)8-16(27)12-2-3-12)18(28)24-9-11-5-13(19(21,22)23)7-14(20)6-11/h4-7,12H,2-3,8-9H2,1H3,(H,24,28).
What are the key properties of 2-(2-cyclopropyl-2-oxoethyl)-N-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-6-methylpyrimidine-4-carboxamide?
2-(2-cyclopropyl-2-oxoethyl)-N-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-6-methylpyrimidine-4-carboxamide has a molecular weight of 395.36 g/mol, XLogP of 3.39, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-cyclopropyl-2-oxoethyl)-N-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-6-methylpyrimidine-4-carboxamide is sourced from PubChem (CID 161458996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).