N-[1-[1-[5-(2,2-difluoroethoxy)pyrimidin-2-yl]-1,2,4-triazol-3-yl]ethyl]-3,5-bis(trifluoromethyl)benzamide

C19H14F8N6O2 — CID 164732686

IUPACN-[1-[1-[5-(2,2-difluoroethoxy)pyrimidin-2-yl]-1,2,4-triazol-3-yl]ethyl]-3,5-bis(trifluoromethyl)benzamide
SMILESCC(NC(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1ncn(-c2ncc(OCC(F)F)cn2)n1
InChIInChI=1S/C19H14F8N6O2/c1-9(15-30-8-33(32-15)17-28-5-13(6-29-17)35-7-14(20)21)31-16(34)10-2-11(18(22,23)24)4-12(3-10)19(25,26)27/h2-6,8-9,14H,7H2,1H3,(H,31,34)
InChIKeyLUUOTELJANNPPU-UHFFFAOYSA-N
MW510.35 g/mol
LogP4.23
Rot. Bonds7

About N-[1-[1-[5-(2,2-difluoroethoxy)pyrimidin-2-yl]-1,2,4-triazol-3-yl]ethyl]-3,5-bis(trifluoromethyl)benzamide

N-[1-[1-[5-(2,2-difluoroethoxy)pyrimidin-2-yl]-1,2,4-triazol-3-yl]ethyl]-3,5-bis(trifluoromethyl)benzamide (PubChem CID 164732686) has the molecular formula C19H14F8N6O2 and a molecular weight of 510.35 g/mol. Its IUPAC name is N-[1-[1-[5-(2,2-difluoroethoxy)pyrimidin-2-yl]-1,2,4-triazol-3-yl]ethyl]-3,5-bis(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[1-[1-[5-(2,2-difluoroethoxy)pyrimidin-2-yl]-1,2,4-triazol-3-yl]ethyl]-3,5-bis(trifluoromethyl)benzamide
PubChem CID164732686
Molecular FormulaC19H14F8N6O2
Molecular Weight510.35 g/mol
Exact Mass510.11
IUPAC NameN-[1-[1-[5-(2,2-difluoroethoxy)pyrimidin-2-yl]-1,2,4-triazol-3-yl]ethyl]-3,5-bis(trifluoromethyl)benzamide
SMILESCC(NC(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1ncn(-c2ncc(OCC(F)F)cn2)n1
InChIInChI=1S/C19H14F8N6O2/c1-9(15-30-8-33(32-15)17-28-5-13(6-29-17)35-7-14(20)21)31-16(34)10-2-11(18(22,23)24)4-12(3-10)19(25,26)27/h2-6,8-9,14H,7H2,1H3,(H,31,34)
InChIKeyLUUOTELJANNPPU-UHFFFAOYSA-N
XLogP4.23
TPSA94.82 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.35
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-[1-[1-[5-(difluoromethoxy)-2-pyridinyl]-1,2,4-triazol-3-yl]ethyl]-3-(trifluoromethyl)-5-(trifluoromethylsulfonyl)benzamide
CID 164791718
N-[1-[1-(5-cyano-2-pyridinyl)-1,2,4-triazol-3-yl]ethyl]-3-(trifluoromethoxy)-5-(trifluoromethyl)benzamide
CID 162502479
N-[1-[1-(3-fluoro-2-pyridinyl)-1,2,4-triazol-3-yl]ethyl]-3-(2,2,2-trifluoroethylsulfanyl)-5-(trifluoromethyl)benzamide
CID 162468582
N-[1-[3-(4-bromotriazol-2-yl)pyrazin-2-yl]ethyl]-3,5-bis(trifluoromethyl)benzamide
CID 171812409
ethane;N-[(1S)-1-(5-methyl-2-pyrimidin-2-yl-1,2,4-triazol-3-yl)ethyl]-3,5-bis(trifluoromethyl)benzamide
CID 156721596
methyl 2-[[3,5-bis(trifluoromethyl)benzoyl]amino]-3-methylpentanoate
CID 112791620
3-chloro-N-[(1S)-1-[2-[5-(difluoromethoxy)pyrimidin-2-yl]-1,2,4-triazol-3-yl]propyl]-5-(trifluoromethyl)benzamide
CID 164936072
N-[1-[3-(4-cyclopropyltriazol-2-yl)pyrazin-2-yl]ethyl]-3,5-bis(trifluoromethyl)benzamide
CID 165154694
N-[1-[3-(4-methylsulfonylpyrazol-1-yl)pyrazin-2-yl]ethyl]-3,5-bis(trifluoromethyl)benzamide
CID 171812390
diethyl 2-[[3,5-bis(trifluoromethyl)benzoyl]amino]propanedioate
CID 33240327
N-[(2R)-1-(tert-butylamino)-1-oxopropan-2-yl]-3,5-bis(trifluoromethyl)benzamide
CID 52771706
6-[5-[(1S)-1-[[3,5-bis(trifluoromethyl)benzoyl]amino]ethyl]-3-(dimethylamino)-1,2,4-triazol-1-yl]-N,N-dimethylpyridine-3-carboxamide
CID 156721444

Frequently Asked Questions

What is the IUPAC name of N-[1-[1-[5-(2,2-difluoroethoxy)pyrimidin-2-yl]-1,2,4-triazol-3-yl]ethyl]-3,5-bis(trifluoromethyl)benzamide?
The IUPAC name of N-[1-[1-[5-(2,2-difluoroethoxy)pyrimidin-2-yl]-1,2,4-triazol-3-yl]ethyl]-3,5-bis(trifluoromethyl)benzamide (CID 164732686) is N-[1-[1-[5-(2,2-difluoroethoxy)pyrimidin-2-yl]-1,2,4-triazol-3-yl]ethyl]-3,5-bis(trifluoromethyl)benzamide.
What is the SMILES notation for N-[1-[1-[5-(2,2-difluoroethoxy)pyrimidin-2-yl]-1,2,4-triazol-3-yl]ethyl]-3,5-bis(trifluoromethyl)benzamide?
The canonical SMILES for N-[1-[1-[5-(2,2-difluoroethoxy)pyrimidin-2-yl]-1,2,4-triazol-3-yl]ethyl]-3,5-bis(trifluoromethyl)benzamide is CC(NC(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1ncn(-c2ncc(OCC(F)F)cn2)n1.
What is the InChIKey of N-[1-[1-[5-(2,2-difluoroethoxy)pyrimidin-2-yl]-1,2,4-triazol-3-yl]ethyl]-3,5-bis(trifluoromethyl)benzamide?
The InChIKey is LUUOTELJANNPPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14F8N6O2/c1-9(15-30-8-33(32-15)17-28-5-13(6-29-17)35-7-14(20)21)31-16(34)10-2-11(18(22,23)24)4-12(3-10)19(25,26)27/h2-6,8-9,14H,7H2,1H3,(H,31,34).
What are the key properties of N-[1-[1-[5-(2,2-difluoroethoxy)pyrimidin-2-yl]-1,2,4-triazol-3-yl]ethyl]-3,5-bis(trifluoromethyl)benzamide?
N-[1-[1-[5-(2,2-difluoroethoxy)pyrimidin-2-yl]-1,2,4-triazol-3-yl]ethyl]-3,5-bis(trifluoromethyl)benzamide has a molecular weight of 510.35 g/mol, XLogP of 4.23, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[1-[5-(2,2-difluoroethoxy)pyrimidin-2-yl]-1,2,4-triazol-3-yl]ethyl]-3,5-bis(trifluoromethyl)benzamide is sourced from PubChem (CID 164732686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).