N-benzyl-2-[4-[5-(trifluoromethyl)benzotriazol-1-yl]piperidin-1-yl]acetamide

C21H22F3N5O — CID 1469630

IUPACN-benzyl-2-[4-[5-(trifluoromethyl)benzotriazol-1-yl]piperidin-1-yl]acetamide
SMILESO=C(CN1CCC(n2nnc3cc(C(F)(F)F)ccc32)CC1)NCc1ccccc1
InChIInChI=1S/C21H22F3N5O/c22-21(23,24)16-6-7-19-18(12-16)26-27-29(19)17-8-10-28(11-9-17)14-20(30)25-13-15-4-2-1-3-5-15/h1-7,12,17H,8-11,13-14H2,(H,25,30)
InChIKeyYNANTCAXVDJYQY-UHFFFAOYSA-N
MW417.44 g/mol
LogP3.40
Rot. Bonds5

About N-benzyl-2-[4-[5-(trifluoromethyl)benzotriazol-1-yl]piperidin-1-yl]acetamide

N-benzyl-2-[4-[5-(trifluoromethyl)benzotriazol-1-yl]piperidin-1-yl]acetamide (PubChem CID 1469630) has the molecular formula C21H22F3N5O and a molecular weight of 417.44 g/mol. Its IUPAC name is N-benzyl-2-[4-[5-(trifluoromethyl)benzotriazol-1-yl]piperidin-1-yl]acetamide.

Molecular Properties

Compound NameN-benzyl-2-[4-[5-(trifluoromethyl)benzotriazol-1-yl]piperidin-1-yl]acetamide
PubChem CID1469630
Molecular FormulaC21H22F3N5O
Molecular Weight417.44 g/mol
Exact Mass417.18
IUPAC NameN-benzyl-2-[4-[5-(trifluoromethyl)benzotriazol-1-yl]piperidin-1-yl]acetamide
SMILESO=C(CN1CCC(n2nnc3cc(C(F)(F)F)ccc32)CC1)NCc1ccccc1
InChIInChI=1S/C21H22F3N5O/c22-21(23,24)16-6-7-19-18(12-16)26-27-29(19)17-8-10-28(11-9-17)14-20(30)25-13-15-4-2-1-3-5-15/h1-7,12,17H,8-11,13-14H2,(H,25,30)
InChIKeyYNANTCAXVDJYQY-UHFFFAOYSA-N
XLogP3.40
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.44
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-(2-Methyl-2,3-dihydroindol-1-yl)-2-[4-[5-(trifluoromethyl)-1-benzotriazolyl]-1-piperidinyl]ethanone
CID 3229070
2-(1H-benzo[d][1,2,3]triazol-1-yl)-N-(m-tolyl)acetamide
CID 863021
2-(1H-benzo[d][1,2,3]triazol-1-yl)-N-(p-tolyl)acetamide
CID 733624
1-(2,3-Dihydro-indol-1-yl)-2-[4-(5-trifluoromethyl-benzotriazol-1-yl)-piperidin-1-yl]-ethanone
CID 645204
2-(4-Benzotriazol-1-yl-piperidin-1-yl)-N-indan-5-yl-acetamide
CID 645302
2-Benzotriazol-1-yl-N-cyclohexyl-acetamide
CID 648490
2-[4-(5-Methyl-benzotriazol-1-yl)-piperidin-1-yl]-N-(2-morpholin-4-yl-phenyl)-acetamide
CID 648572
1-(3,4-Dihydro-2H-quinolin-1-yl)-2-[4-(5-fluoro-benzotriazol-1-yl)-piperidin-1-yl]-ethanone
CID 650975
N-Cyclopropyl-2-[4-(5-fluoro-benzotriazol-1-yl)-piperidin-1-yl]-acetamide
CID 652281
2-[4-(5-Fluoro-benzotriazol-1-yl)-piperidin-1-yl]-N-indan-5-yl-acetamide
CID 652543
Cyclohexyl-[4-(5-methyl-benzotriazol-1-yl)-piperidin-1-yl]-methanone
CID 654720
2-(1H-1,2,3-benzotriazol-1-yl)-N-benzylacetamide
CID 733623

Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-[4-[5-(trifluoromethyl)benzotriazol-1-yl]piperidin-1-yl]acetamide?
The IUPAC name of N-benzyl-2-[4-[5-(trifluoromethyl)benzotriazol-1-yl]piperidin-1-yl]acetamide (CID 1469630) is N-benzyl-2-[4-[5-(trifluoromethyl)benzotriazol-1-yl]piperidin-1-yl]acetamide.
What is the SMILES notation for N-benzyl-2-[4-[5-(trifluoromethyl)benzotriazol-1-yl]piperidin-1-yl]acetamide?
The canonical SMILES for N-benzyl-2-[4-[5-(trifluoromethyl)benzotriazol-1-yl]piperidin-1-yl]acetamide is O=C(CN1CCC(n2nnc3cc(C(F)(F)F)ccc32)CC1)NCc1ccccc1.
What is the InChIKey of N-benzyl-2-[4-[5-(trifluoromethyl)benzotriazol-1-yl]piperidin-1-yl]acetamide?
The InChIKey is YNANTCAXVDJYQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22F3N5O/c22-21(23,24)16-6-7-19-18(12-16)26-27-29(19)17-8-10-28(11-9-17)14-20(30)25-13-15-4-2-1-3-5-15/h1-7,12,17H,8-11,13-14H2,(H,25,30).
What are the key properties of N-benzyl-2-[4-[5-(trifluoromethyl)benzotriazol-1-yl]piperidin-1-yl]acetamide?
N-benzyl-2-[4-[5-(trifluoromethyl)benzotriazol-1-yl]piperidin-1-yl]acetamide has a molecular weight of 417.44 g/mol, XLogP of 3.40, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-2-[4-[5-(trifluoromethyl)benzotriazol-1-yl]piperidin-1-yl]acetamide is sourced from PubChem (CID 1469630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).