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

C21H21ClF3N5O — CID 1469655

IUPACN-(5-chloro-2-methylphenyl)-2-[4-[5-(trifluoromethyl)benzotriazol-1-yl]piperidin-1-yl]acetamide
SMILESCc1ccc(Cl)cc1NC(=O)CN1CCC(n2nnc3cc(C(F)(F)F)ccc32)CC1
InChIInChI=1S/C21H21ClF3N5O/c1-13-2-4-15(22)11-17(13)26-20(31)12-29-8-6-16(7-9-29)30-19-5-3-14(21(23,24)25)10-18(19)27-28-30/h2-5,10-11,16H,6-9,12H2,1H3,(H,26,31)
InChIKeyMCSWRHHZLDUBCZ-UHFFFAOYSA-N
MW451.88 g/mol
LogP4.69
Rot. Bonds4

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

N-(5-chloro-2-methylphenyl)-2-[4-[5-(trifluoromethyl)benzotriazol-1-yl]piperidin-1-yl]acetamide (PubChem CID 1469655) has the molecular formula C21H21ClF3N5O and a molecular weight of 451.88 g/mol. Its IUPAC name is N-(5-chloro-2-methylphenyl)-2-[4-[5-(trifluoromethyl)benzotriazol-1-yl]piperidin-1-yl]acetamide.

Molecular Properties

Compound NameN-(5-chloro-2-methylphenyl)-2-[4-[5-(trifluoromethyl)benzotriazol-1-yl]piperidin-1-yl]acetamide
PubChem CID1469655
Molecular FormulaC21H21ClF3N5O
Molecular Weight451.88 g/mol
Exact Mass451.14
IUPAC NameN-(5-chloro-2-methylphenyl)-2-[4-[5-(trifluoromethyl)benzotriazol-1-yl]piperidin-1-yl]acetamide
SMILESCc1ccc(Cl)cc1NC(=O)CN1CCC(n2nnc3cc(C(F)(F)F)ccc32)CC1
InChIInChI=1S/C21H21ClF3N5O/c1-13-2-4-15(22)11-17(13)26-20(31)12-29-8-6-16(7-9-29)30-19-5-3-14(21(23,24)25)10-18(19)27-28-30/h2-5,10-11,16H,6-9,12H2,1H3,(H,26,31)
InChIKeyMCSWRHHZLDUBCZ-UHFFFAOYSA-N
XLogP4.69
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.88
LogP ≤ 54.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(5-chloro-2-methylphenyl)-2-[4-[5-(trifluoromethyl)benzotriazol-1-yl]piperidin-1-yl]acetamide?
The IUPAC name of N-(5-chloro-2-methylphenyl)-2-[4-[5-(trifluoromethyl)benzotriazol-1-yl]piperidin-1-yl]acetamide (CID 1469655) is N-(5-chloro-2-methylphenyl)-2-[4-[5-(trifluoromethyl)benzotriazol-1-yl]piperidin-1-yl]acetamide.
What is the SMILES notation for N-(5-chloro-2-methylphenyl)-2-[4-[5-(trifluoromethyl)benzotriazol-1-yl]piperidin-1-yl]acetamide?
The canonical SMILES for N-(5-chloro-2-methylphenyl)-2-[4-[5-(trifluoromethyl)benzotriazol-1-yl]piperidin-1-yl]acetamide is Cc1ccc(Cl)cc1NC(=O)CN1CCC(n2nnc3cc(C(F)(F)F)ccc32)CC1.
What is the InChIKey of N-(5-chloro-2-methylphenyl)-2-[4-[5-(trifluoromethyl)benzotriazol-1-yl]piperidin-1-yl]acetamide?
The InChIKey is MCSWRHHZLDUBCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClF3N5O/c1-13-2-4-15(22)11-17(13)26-20(31)12-29-8-6-16(7-9-29)30-19-5-3-14(21(23,24)25)10-18(19)27-28-30/h2-5,10-11,16H,6-9,12H2,1H3,(H,26,31).
What are the key properties of N-(5-chloro-2-methylphenyl)-2-[4-[5-(trifluoromethyl)benzotriazol-1-yl]piperidin-1-yl]acetamide?
N-(5-chloro-2-methylphenyl)-2-[4-[5-(trifluoromethyl)benzotriazol-1-yl]piperidin-1-yl]acetamide has a molecular weight of 451.88 g/mol, XLogP of 4.69, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-chloro-2-methylphenyl)-2-[4-[5-(trifluoromethyl)benzotriazol-1-yl]piperidin-1-yl]acetamide is sourced from PubChem (CID 1469655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).