N,3-diethyl-N-[2-[4-(2-hydroxypropan-2-yl)-5-methyltriazol-2-yl]ethyl]-2-(2,2,2-trifluoroethyl)benzamide

C21H29F3N4O2 — CID 162576010

IUPACN,3-diethyl-N-[2-[4-(2-hydroxypropan-2-yl)-5-methyltriazol-2-yl]ethyl]-2-(2,2,2-trifluoroethyl)benzamide
SMILESCCc1cccc(C(=O)N(CC)CCn2nc(C)c(C(C)(C)O)n2)c1CC(F)(F)F
InChIInChI=1S/C21H29F3N4O2/c1-6-15-9-8-10-16(17(15)13-21(22,23)24)19(29)27(7-2)11-12-28-25-14(3)18(26-28)20(4,5)30/h8-10,30H,6-7,11-13H2,1-5H3
InChIKeyJXTRLZRTAYIHBS-UHFFFAOYSA-N
MW426.48 g/mol
LogP3.64
Rot. Bonds8

About N,3-diethyl-N-[2-[4-(2-hydroxypropan-2-yl)-5-methyltriazol-2-yl]ethyl]-2-(2,2,2-trifluoroethyl)benzamide

N,3-diethyl-N-[2-[4-(2-hydroxypropan-2-yl)-5-methyltriazol-2-yl]ethyl]-2-(2,2,2-trifluoroethyl)benzamide (PubChem CID 162576010) has the molecular formula C21H29F3N4O2 and a molecular weight of 426.48 g/mol. Its IUPAC name is N,3-diethyl-N-[2-[4-(2-hydroxypropan-2-yl)-5-methyltriazol-2-yl]ethyl]-2-(2,2,2-trifluoroethyl)benzamide.

Molecular Properties

Compound NameN,3-diethyl-N-[2-[4-(2-hydroxypropan-2-yl)-5-methyltriazol-2-yl]ethyl]-2-(2,2,2-trifluoroethyl)benzamide
PubChem CID162576010
Molecular FormulaC21H29F3N4O2
Molecular Weight426.48 g/mol
Exact Mass426.22
IUPAC NameN,3-diethyl-N-[2-[4-(2-hydroxypropan-2-yl)-5-methyltriazol-2-yl]ethyl]-2-(2,2,2-trifluoroethyl)benzamide
SMILESCCc1cccc(C(=O)N(CC)CCn2nc(C)c(C(C)(C)O)n2)c1CC(F)(F)F
InChIInChI=1S/C21H29F3N4O2/c1-6-15-9-8-10-16(17(15)13-21(22,23)24)19(29)27(7-2)11-12-28-25-14(3)18(26-28)20(4,5)30/h8-10,30H,6-7,11-13H2,1-5H3
InChIKeyJXTRLZRTAYIHBS-UHFFFAOYSA-N
XLogP3.64
TPSA71.25 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.48
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-(difluoromethoxy)-N-ethyl-N-[2-[4-(2-hydroxypropan-2-yl)-5-methyltriazol-2-yl]ethyl]benzamide
CID 121440222
2-cyclobutyl-N-ethyl-N-[2-[4-(2-hydroxypropan-2-yl)-5-methyltriazol-2-yl]ethyl]benzamide
CID 121440247
N-[2-[(4,6-dimethylpyrimidin-2-yl)-methylamino]ethyl]-N-ethyl-2-(2,2,2-trifluoroethyl)benzamide
CID 121416919
N-ethyl-2-methyl-N-(2,2,2-trifluoroethyl)benzamide
CID 78865711
N-ethyl-N-[2-[5-(2-hydroxypropan-2-yl)pyrimidin-2-yl]ethyl]-2-(triazol-2-yl)benzamide
CID 121413939
N-ethyl-N-[2-[6-(2-hydroxypropan-2-yl)-2-pyridinyl]ethyl]-2-pyrimidin-2-ylbenzamide
CID 121413896
N-ethyl-3-hydroxy-N-(2-hydroxy-2-methylpropyl)-2-methylbenzamide
CID 82829511
N,N-diethyl-2-fluoro-3-methylbenzamide
CID 80718588
[3-ethyl-2-(2,2,2-trifluoroethyl)phenyl]-hydroxy-oxophosphanium
CID 66796448
N-ethyl-N-[2-[[4-(2-hydroxypropan-2-yl)pyrimidin-2-yl]-methylamino]ethyl]-2-(2,2,2-trifluoroethoxy)pyridine-3-carboxamide
CID 121427075
5-amino-N-ethyl-2-methyl-N-(2,2,2-trifluoroethyl)pyridine-3-carboxamide
CID 55006975
2-(2,6-diethylphenyl)propan-2-ol
CID 117283274

Frequently Asked Questions

What is the IUPAC name of N,3-diethyl-N-[2-[4-(2-hydroxypropan-2-yl)-5-methyltriazol-2-yl]ethyl]-2-(2,2,2-trifluoroethyl)benzamide?
The IUPAC name of N,3-diethyl-N-[2-[4-(2-hydroxypropan-2-yl)-5-methyltriazol-2-yl]ethyl]-2-(2,2,2-trifluoroethyl)benzamide (CID 162576010) is N,3-diethyl-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,3-diethyl-N-[2-[4-(2-hydroxypropan-2-yl)-5-methyltriazol-2-yl]ethyl]-2-(2,2,2-trifluoroethyl)benzamide?
The canonical SMILES for N,3-diethyl-N-[2-[4-(2-hydroxypropan-2-yl)-5-methyltriazol-2-yl]ethyl]-2-(2,2,2-trifluoroethyl)benzamide is CCc1cccc(C(=O)N(CC)CCn2nc(C)c(C(C)(C)O)n2)c1CC(F)(F)F.
What is the InChIKey of N,3-diethyl-N-[2-[4-(2-hydroxypropan-2-yl)-5-methyltriazol-2-yl]ethyl]-2-(2,2,2-trifluoroethyl)benzamide?
The InChIKey is JXTRLZRTAYIHBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29F3N4O2/c1-6-15-9-8-10-16(17(15)13-21(22,23)24)19(29)27(7-2)11-12-28-25-14(3)18(26-28)20(4,5)30/h8-10,30H,6-7,11-13H2,1-5H3.
What are the key properties of N,3-diethyl-N-[2-[4-(2-hydroxypropan-2-yl)-5-methyltriazol-2-yl]ethyl]-2-(2,2,2-trifluoroethyl)benzamide?
N,3-diethyl-N-[2-[4-(2-hydroxypropan-2-yl)-5-methyltriazol-2-yl]ethyl]-2-(2,2,2-trifluoroethyl)benzamide has a molecular weight of 426.48 g/mol, XLogP of 3.64, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N,3-diethyl-N-[2-[4-(2-hydroxypropan-2-yl)-5-methyltriazol-2-yl]ethyl]-2-(2,2,2-trifluoroethyl)benzamide is sourced from PubChem (CID 162576010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).