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

C21H22F3N5O — CID 1469665

IUPACN-(4-methylphenyl)-2-[4-[5-(trifluoromethyl)benzotriazol-1-yl]piperidin-1-yl]acetamide
SMILESCc1ccc(NC(=O)CN2CCC(n3nnc4cc(C(F)(F)F)ccc43)CC2)cc1
InChIInChI=1S/C21H22F3N5O/c1-14-2-5-16(6-3-14)25-20(30)13-28-10-8-17(9-11-28)29-19-7-4-15(21(22,23)24)12-18(19)26-27-29/h2-7,12,17H,8-11,13H2,1H3,(H,25,30)
InChIKeyZTBRHJZWPCCHEK-UHFFFAOYSA-N
MW417.44 g/mol
LogP4.03
Rot. Bonds4

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

N-(4-methylphenyl)-2-[4-[5-(trifluoromethyl)benzotriazol-1-yl]piperidin-1-yl]acetamide (PubChem CID 1469665) has the molecular formula C21H22F3N5O and a molecular weight of 417.44 g/mol. Its IUPAC name is N-(4-methylphenyl)-2-[4-[5-(trifluoromethyl)benzotriazol-1-yl]piperidin-1-yl]acetamide.

Molecular Properties

Compound NameN-(4-methylphenyl)-2-[4-[5-(trifluoromethyl)benzotriazol-1-yl]piperidin-1-yl]acetamide
PubChem CID1469665
Molecular FormulaC21H22F3N5O
Molecular Weight417.44 g/mol
Exact Mass417.18
IUPAC NameN-(4-methylphenyl)-2-[4-[5-(trifluoromethyl)benzotriazol-1-yl]piperidin-1-yl]acetamide
SMILESCc1ccc(NC(=O)CN2CCC(n3nnc4cc(C(F)(F)F)ccc43)CC2)cc1
InChIInChI=1S/C21H22F3N5O/c1-14-2-5-16(6-3-14)25-20(30)13-28-10-8-17(9-11-28)29-19-7-4-15(21(22,23)24)12-18(19)26-27-29/h2-7,12,17H,8-11,13H2,1H3,(H,25,30)
InChIKeyZTBRHJZWPCCHEK-UHFFFAOYSA-N
XLogP4.03
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.44
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(4-methylphenyl)-2-[4-[5-(trifluoromethyl)benzotriazol-1-yl]piperidin-1-yl]acetamide?
The IUPAC name of N-(4-methylphenyl)-2-[4-[5-(trifluoromethyl)benzotriazol-1-yl]piperidin-1-yl]acetamide (CID 1469665) is N-(4-methylphenyl)-2-[4-[5-(trifluoromethyl)benzotriazol-1-yl]piperidin-1-yl]acetamide.
What is the SMILES notation for N-(4-methylphenyl)-2-[4-[5-(trifluoromethyl)benzotriazol-1-yl]piperidin-1-yl]acetamide?
The canonical SMILES for N-(4-methylphenyl)-2-[4-[5-(trifluoromethyl)benzotriazol-1-yl]piperidin-1-yl]acetamide is Cc1ccc(NC(=O)CN2CCC(n3nnc4cc(C(F)(F)F)ccc43)CC2)cc1.
What is the InChIKey of N-(4-methylphenyl)-2-[4-[5-(trifluoromethyl)benzotriazol-1-yl]piperidin-1-yl]acetamide?
The InChIKey is ZTBRHJZWPCCHEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22F3N5O/c1-14-2-5-16(6-3-14)25-20(30)13-28-10-8-17(9-11-28)29-19-7-4-15(21(22,23)24)12-18(19)26-27-29/h2-7,12,17H,8-11,13H2,1H3,(H,25,30).
What are the key properties of N-(4-methylphenyl)-2-[4-[5-(trifluoromethyl)benzotriazol-1-yl]piperidin-1-yl]acetamide?
N-(4-methylphenyl)-2-[4-[5-(trifluoromethyl)benzotriazol-1-yl]piperidin-1-yl]acetamide has a molecular weight of 417.44 g/mol, XLogP of 4.03, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-methylphenyl)-2-[4-[5-(trifluoromethyl)benzotriazol-1-yl]piperidin-1-yl]acetamide is sourced from PubChem (CID 1469665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).