N-[2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]ethyl]-2H-benzotriazole-5-carboxamide

C15H13F3N6O — CID 77085196

IUPACN-[2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]ethyl]-2H-benzotriazole-5-carboxamide
SMILESCc1cc(C(F)(F)F)nc(CCNC(=O)c2ccc3n[nH]nc3c2)n1
InChIInChI=1S/C15H13F3N6O/c1-8-6-12(15(16,17)18)21-13(20-8)4-5-19-14(25)9-2-3-10-11(7-9)23-24-22-10/h2-3,6-7H,4-5H2,1H3,(H,19,25)(H,22,23,24)
InChIKeyQYIHMUSKCIDJTJ-UHFFFAOYSA-N
MW350.30 g/mol
LogP2.05
Rot. Bonds4

About N-[2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]ethyl]-2H-benzotriazole-5-carboxamide

N-[2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]ethyl]-2H-benzotriazole-5-carboxamide (PubChem CID 77085196) has the molecular formula C15H13F3N6O and a molecular weight of 350.30 g/mol. Its IUPAC name is N-[2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]ethyl]-2H-benzotriazole-5-carboxamide.

Molecular Properties

Compound NameN-[2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]ethyl]-2H-benzotriazole-5-carboxamide
PubChem CID77085196
Molecular FormulaC15H13F3N6O
Molecular Weight350.30 g/mol
Exact Mass350.11
IUPAC NameN-[2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]ethyl]-2H-benzotriazole-5-carboxamide
SMILESCc1cc(C(F)(F)F)nc(CCNC(=O)c2ccc3n[nH]nc3c2)n1
InChIInChI=1S/C15H13F3N6O/c1-8-6-12(15(16,17)18)21-13(20-8)4-5-19-14(25)9-2-3-10-11(7-9)23-24-22-10/h2-3,6-7H,4-5H2,1H3,(H,19,25)(H,22,23,24)
InChIKeyQYIHMUSKCIDJTJ-UHFFFAOYSA-N
XLogP2.05
TPSA96.45 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.30
LogP ≤ 52.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

5-(difluoromethyl)-N-[2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]ethyl]-1H-pyrazole-3-carboxamide
CID 91765764
2-methoxy-N-[2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]ethyl]benzamide
CID 71796955
N-[2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]ethyl]-3-phenylpropanamide
CID 71796953
3-methoxy-1-methyl-N-[2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]ethyl]pyrazole-4-carboxamide
CID 71796959
N-[2-[4-cyclopropyl-6-(trifluoromethyl)pyrimidin-2-yl]ethyl]-3,4-difluorobenzamide
CID 71797047
(1S)-N-[2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]ethyl]cyclohex-3-ene-1-carboxamide
CID 95986255
N-[2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]ethyl]oxolane-2-carboxamide
CID 91772807
1-(2-chlorophenyl)-3-[2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]ethyl]urea
CID 71797025
2,3-dimethyl-N-[2-[[4-(trifluoromethyl)benzoyl]amino]ethyl]quinoxaline-6-carboxamide
CID 108542144
N-[2-(furan-2-yl)ethyl]-2H-benzotriazole-5-carboxamide
CID 18126076
3-(furan-2-yl)-N-[2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]ethyl]prop-2-enamide
CID 71960531
N-[2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]ethyl]-2-pyridin-2-ylsulfanylacetamide
CID 91777835

Frequently Asked Questions

What is the IUPAC name of N-[2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]ethyl]-2H-benzotriazole-5-carboxamide?
The IUPAC name of N-[2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]ethyl]-2H-benzotriazole-5-carboxamide (CID 77085196) is N-[2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]ethyl]-2H-benzotriazole-5-carboxamide.
What is the SMILES notation for N-[2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]ethyl]-2H-benzotriazole-5-carboxamide?
The canonical SMILES for N-[2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]ethyl]-2H-benzotriazole-5-carboxamide is Cc1cc(C(F)(F)F)nc(CCNC(=O)c2ccc3n[nH]nc3c2)n1.
What is the InChIKey of N-[2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]ethyl]-2H-benzotriazole-5-carboxamide?
The InChIKey is QYIHMUSKCIDJTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13F3N6O/c1-8-6-12(15(16,17)18)21-13(20-8)4-5-19-14(25)9-2-3-10-11(7-9)23-24-22-10/h2-3,6-7H,4-5H2,1H3,(H,19,25)(H,22,23,24).
What are the key properties of N-[2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]ethyl]-2H-benzotriazole-5-carboxamide?
N-[2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]ethyl]-2H-benzotriazole-5-carboxamide has a molecular weight of 350.30 g/mol, XLogP of 2.05, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]ethyl]-2H-benzotriazole-5-carboxamide is sourced from PubChem (CID 77085196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).