N-ethyl-N-[2-[4-(2-hydroxypropan-2-yl)-5-methyltriazol-2-yl]ethyl]-2-(2,2,2-trifluoroethyl)benzamide

C19H25F3N4O2 — CID 121440242

IUPACN-ethyl-N-[2-[4-(2-hydroxypropan-2-yl)-5-methyltriazol-2-yl]ethyl]-2-(2,2,2-trifluoroethyl)benzamide
SMILESCCN(CCn1nc(C)c(C(C)(C)O)n1)C(=O)c1ccccc1CC(F)(F)F
InChIInChI=1S/C19H25F3N4O2/c1-5-25(10-11-26-23-13(2)16(24-26)18(3,4)28)17(27)15-9-7-6-8-14(15)12-19(20,21)22/h6-9,28H,5,10-12H2,1-4H3
InChIKeyKRJNFGZCVFSVOV-UHFFFAOYSA-N
MW398.43 g/mol
LogP3.08
Rot. Bonds7

About N-ethyl-N-[2-[4-(2-hydroxypropan-2-yl)-5-methyltriazol-2-yl]ethyl]-2-(2,2,2-trifluoroethyl)benzamide

N-ethyl-N-[2-[4-(2-hydroxypropan-2-yl)-5-methyltriazol-2-yl]ethyl]-2-(2,2,2-trifluoroethyl)benzamide (PubChem CID 121440242) has the molecular formula C19H25F3N4O2 and a molecular weight of 398.43 g/mol. Its IUPAC name is N-ethyl-N-[2-[4-(2-hydroxypropan-2-yl)-5-methyltriazol-2-yl]ethyl]-2-(2,2,2-trifluoroethyl)benzamide.

Molecular Properties

Compound NameN-ethyl-N-[2-[4-(2-hydroxypropan-2-yl)-5-methyltriazol-2-yl]ethyl]-2-(2,2,2-trifluoroethyl)benzamide
PubChem CID121440242
Molecular FormulaC19H25F3N4O2
Molecular Weight398.43 g/mol
Exact Mass398.19
IUPAC NameN-ethyl-N-[2-[4-(2-hydroxypropan-2-yl)-5-methyltriazol-2-yl]ethyl]-2-(2,2,2-trifluoroethyl)benzamide
SMILESCCN(CCn1nc(C)c(C(C)(C)O)n1)C(=O)c1ccccc1CC(F)(F)F
InChIInChI=1S/C19H25F3N4O2/c1-5-25(10-11-26-23-13(2)16(24-26)18(3,4)28)17(27)15-9-7-6-8-14(15)12-19(20,21)22/h6-9,28H,5,10-12H2,1-4H3
InChIKeyKRJNFGZCVFSVOV-UHFFFAOYSA-N
XLogP3.08
TPSA71.25 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.43
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-ethyl-N-[2-[4-(2-hydroxypropan-2-yl)-5-methyltriazol-2-yl]ethyl]-2-(2,2,2-trifluoroethyl)benzamide?
The IUPAC name of N-ethyl-N-[2-[4-(2-hydroxypropan-2-yl)-5-methyltriazol-2-yl]ethyl]-2-(2,2,2-trifluoroethyl)benzamide (CID 121440242) is N-ethyl-N-[2-[4-(2-hydroxypropan-2-yl)-5-methyltriazol-2-yl]ethyl]-2-(2,2,2-trifluoroethyl)benzamide.
What is the SMILES notation for N-ethyl-N-[2-[4-(2-hydroxypropan-2-yl)-5-methyltriazol-2-yl]ethyl]-2-(2,2,2-trifluoroethyl)benzamide?
The canonical SMILES for N-ethyl-N-[2-[4-(2-hydroxypropan-2-yl)-5-methyltriazol-2-yl]ethyl]-2-(2,2,2-trifluoroethyl)benzamide is CCN(CCn1nc(C)c(C(C)(C)O)n1)C(=O)c1ccccc1CC(F)(F)F.
What is the InChIKey of N-ethyl-N-[2-[4-(2-hydroxypropan-2-yl)-5-methyltriazol-2-yl]ethyl]-2-(2,2,2-trifluoroethyl)benzamide?
The InChIKey is KRJNFGZCVFSVOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25F3N4O2/c1-5-25(10-11-26-23-13(2)16(24-26)18(3,4)28)17(27)15-9-7-6-8-14(15)12-19(20,21)22/h6-9,28H,5,10-12H2,1-4H3.
What are the key properties of N-ethyl-N-[2-[4-(2-hydroxypropan-2-yl)-5-methyltriazol-2-yl]ethyl]-2-(2,2,2-trifluoroethyl)benzamide?
N-ethyl-N-[2-[4-(2-hydroxypropan-2-yl)-5-methyltriazol-2-yl]ethyl]-2-(2,2,2-trifluoroethyl)benzamide has a molecular weight of 398.43 g/mol, XLogP of 3.08, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-N-[2-[4-(2-hydroxypropan-2-yl)-5-methyltriazol-2-yl]ethyl]-2-(2,2,2-trifluoroethyl)benzamide is sourced from PubChem (CID 121440242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).