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

C19H26F2N4O2 — CID 121440225

IUPAC2-(2,2-difluoroethyl)-N-ethyl-N-[2-[4-(2-hydroxypropan-2-yl)-5-methyltriazol-2-yl]ethyl]benzamide
SMILESCCN(CCn1nc(C)c(C(C)(C)O)n1)C(=O)c1ccccc1CC(F)F
InChIInChI=1S/C19H26F2N4O2/c1-5-24(10-11-25-22-13(2)17(23-25)19(3,4)27)18(26)15-9-7-6-8-14(15)12-16(20)21/h6-9,16,27H,5,10-12H2,1-4H3
InChIKeyBKKNHEGRKBGUAF-UHFFFAOYSA-N
MW380.44 g/mol
LogP2.78
Rot. Bonds8

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

2-(2,2-difluoroethyl)-N-ethyl-N-[2-[4-(2-hydroxypropan-2-yl)-5-methyltriazol-2-yl]ethyl]benzamide (PubChem CID 121440225) has the molecular formula C19H26F2N4O2 and a molecular weight of 380.44 g/mol. Its IUPAC name is 2-(2,2-difluoroethyl)-N-ethyl-N-[2-[4-(2-hydroxypropan-2-yl)-5-methyltriazol-2-yl]ethyl]benzamide.

Molecular Properties

Compound Name2-(2,2-difluoroethyl)-N-ethyl-N-[2-[4-(2-hydroxypropan-2-yl)-5-methyltriazol-2-yl]ethyl]benzamide
PubChem CID121440225
Molecular FormulaC19H26F2N4O2
Molecular Weight380.44 g/mol
Exact Mass380.20
IUPAC Name2-(2,2-difluoroethyl)-N-ethyl-N-[2-[4-(2-hydroxypropan-2-yl)-5-methyltriazol-2-yl]ethyl]benzamide
SMILESCCN(CCn1nc(C)c(C(C)(C)O)n1)C(=O)c1ccccc1CC(F)F
InChIInChI=1S/C19H26F2N4O2/c1-5-24(10-11-25-22-13(2)17(23-25)19(3,4)27)18(26)15-9-7-6-8-14(15)12-16(20)21/h6-9,16,27H,5,10-12H2,1-4H3
InChIKeyBKKNHEGRKBGUAF-UHFFFAOYSA-N
XLogP2.78
TPSA71.25 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.44
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

((2R,5R)-5-(4-(2-Hydroxypropan-2-yl)-2H-1,2,3-triazol-2-yl)-2-methylpiperidin-1-yl)(2-(2,2,2-trifluoroethyl)phenyl)methanone
CID 121313968
2-{2-[(3R,6R)-1-({2-[(1R)-2,2-difluorocyclopropyl]phenyl}carbonyl)-6-methylpiperidin-3-yl]-2H-1,2,3-triazol-4-yl}propan-2-ol
CID 121314118
2-{2-[(3R,6R)-1-({2-[(1S)-2,2-difluorocyclopropyl]phenyl}carbonyl)-6-methylpiperidin-3-yl]-2H-1,2,3-triazol-4-yl}propan-2-ol
CID 121314129
US10155750, Example 38
CID 121440220
US10155750, Example 34
CID 121440242
(2-Cyclopropylphenyl)((2R,5R)-5-(4-(2-hydroxypropan-2-yl)-2H-1,2,3-triazol-2-yl)-2-methylpiperidin-1-yl)methanone
CID 121305920
2-(2-{(3R,6R)-1-[(2-Cyclopropylphenyl)carbonyl]-6-methylpiperidin-3-yl}-5-methyl-2H-1,2,3-triazol-4-yl)propan-2-ol
CID 121314100
((2R,5R)-5-(4-(2-Hydroxypropan-2-yl)-2H-1,2,3-triazol-2-yl)-2-methylpiperidin-1-yl)(2-isopropylphenyl)methanone
CID 121314120
[1,1''-Biphenyl]-2-yl((2R,5R)-5-(4-(2-hydroxypropan-2-yl)-2H-1,2,3-triazol-2-yl)-2-methylpiperidin-1-yl)methanone
CID 121314134
((2R,5R)-5-(4-(2-Hydroxypropan-2-yl)-2H-1,2,3-triazol-2-yl)-2-methylpiperidin-1-yl)(2-propylphenyl)methanone
CID 121314136
US10155750, Example 4
CID 121437552
US10155750, Example 32
CID 121440215

Frequently Asked Questions

What is the IUPAC name of 2-(2,2-difluoroethyl)-N-ethyl-N-[2-[4-(2-hydroxypropan-2-yl)-5-methyltriazol-2-yl]ethyl]benzamide?
The IUPAC name of 2-(2,2-difluoroethyl)-N-ethyl-N-[2-[4-(2-hydroxypropan-2-yl)-5-methyltriazol-2-yl]ethyl]benzamide (CID 121440225) is 2-(2,2-difluoroethyl)-N-ethyl-N-[2-[4-(2-hydroxypropan-2-yl)-5-methyltriazol-2-yl]ethyl]benzamide.
What is the SMILES notation for 2-(2,2-difluoroethyl)-N-ethyl-N-[2-[4-(2-hydroxypropan-2-yl)-5-methyltriazol-2-yl]ethyl]benzamide?
The canonical SMILES for 2-(2,2-difluoroethyl)-N-ethyl-N-[2-[4-(2-hydroxypropan-2-yl)-5-methyltriazol-2-yl]ethyl]benzamide is CCN(CCn1nc(C)c(C(C)(C)O)n1)C(=O)c1ccccc1CC(F)F.
What is the InChIKey of 2-(2,2-difluoroethyl)-N-ethyl-N-[2-[4-(2-hydroxypropan-2-yl)-5-methyltriazol-2-yl]ethyl]benzamide?
The InChIKey is BKKNHEGRKBGUAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26F2N4O2/c1-5-24(10-11-25-22-13(2)17(23-25)19(3,4)27)18(26)15-9-7-6-8-14(15)12-16(20)21/h6-9,16,27H,5,10-12H2,1-4H3.
What are the key properties of 2-(2,2-difluoroethyl)-N-ethyl-N-[2-[4-(2-hydroxypropan-2-yl)-5-methyltriazol-2-yl]ethyl]benzamide?
2-(2,2-difluoroethyl)-N-ethyl-N-[2-[4-(2-hydroxypropan-2-yl)-5-methyltriazol-2-yl]ethyl]benzamide has a molecular weight of 380.44 g/mol, XLogP of 2.78, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,2-difluoroethyl)-N-ethyl-N-[2-[4-(2-hydroxypropan-2-yl)-5-methyltriazol-2-yl]ethyl]benzamide is sourced from PubChem (CID 121440225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).