methyl 2-[[2-[4-[5-(trifluoromethyl)benzotriazol-1-yl]piperidin-1-yl]acetyl]amino]benzoate

C22H22F3N5O3 — CID 1469647

IUPACmethyl 2-[[2-[4-[5-(trifluoromethyl)benzotriazol-1-yl]piperidin-1-yl]acetyl]amino]benzoate
SMILESCOC(=O)c1ccccc1NC(=O)CN1CCC(n2nnc3cc(C(F)(F)F)ccc32)CC1
InChIInChI=1S/C22H22F3N5O3/c1-33-21(32)16-4-2-3-5-17(16)26-20(31)13-29-10-8-15(9-11-29)30-19-7-6-14(22(23,24)25)12-18(19)27-28-30/h2-7,12,15H,8-11,13H2,1H3,(H,26,31)
InChIKeyLUBCJAYZVPMNES-UHFFFAOYSA-N
MW461.44 g/mol
LogP3.51
Rot. Bonds5

About methyl 2-[[2-[4-[5-(trifluoromethyl)benzotriazol-1-yl]piperidin-1-yl]acetyl]amino]benzoate

methyl 2-[[2-[4-[5-(trifluoromethyl)benzotriazol-1-yl]piperidin-1-yl]acetyl]amino]benzoate (PubChem CID 1469647) has the molecular formula C22H22F3N5O3 and a molecular weight of 461.44 g/mol. Its IUPAC name is methyl 2-[[2-[4-[5-(trifluoromethyl)benzotriazol-1-yl]piperidin-1-yl]acetyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 2-[[2-[4-[5-(trifluoromethyl)benzotriazol-1-yl]piperidin-1-yl]acetyl]amino]benzoate
PubChem CID1469647
Molecular FormulaC22H22F3N5O3
Molecular Weight461.44 g/mol
Exact Mass461.17
IUPAC Namemethyl 2-[[2-[4-[5-(trifluoromethyl)benzotriazol-1-yl]piperidin-1-yl]acetyl]amino]benzoate
SMILESCOC(=O)c1ccccc1NC(=O)CN1CCC(n2nnc3cc(C(F)(F)F)ccc32)CC1
InChIInChI=1S/C22H22F3N5O3/c1-33-21(32)16-4-2-3-5-17(16)26-20(31)13-29-10-8-15(9-11-29)30-19-7-6-14(22(23,24)25)12-18(19)27-28-30/h2-7,12,15H,8-11,13H2,1H3,(H,26,31)
InChIKeyLUBCJAYZVPMNES-UHFFFAOYSA-N
XLogP3.51
TPSA89.35 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.44
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze methyl 2-[[2-[4-[5-(trifluoromethyl)benzotriazol-1-yl]piperidin-1-yl]acetyl]amino]benzoate with MolForge

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Related Compounds

Propan-2-yl 4-[(1-ethylbenzotriazole-5-carbonyl)amino]benzoate
CID 9100473
Ethyl 4-[[2-(benzotriazol-1-yl)acetyl]amino]benzoate
CID 657481
4-[[2-(1-Benzotriazolyl)-1-oxoethyl]amino]benzoic acid methyl ester
CID 645249
3-[[2-(1-Benzotriazolyl)-1-oxoethyl]amino]benzoic acid methyl ester
CID 645762
2-{2-[4-(5-Fluoro-benzotriazol-1-yl)-piperidin-1-yl]-acetylamino}-benzoic acid methyl ester
CID 648333
4-(3-Benzotriazol-1-yl-propionylamino)-benzoic acid ethyl ester
CID 863081
Ethyl 3-(1-ethyl-1H-1,2,3-benzotriazole-5-amido)benzoate
CID 16024913
3-(3-Benzotriazol-1-yl-propionylamino)-benzoic acid ethyl ester
CID 645409
2-{2-[4-(5-Fluoro-benzotriazol-1-yl)-piperidin-1-yl]-acetylamino}-benzoic acid ethyl ester
CID 645815
methyl 2-({[3-(trifluoromethyl)-4,5,6,7-tetrahydro-1H-indazol-1-yl]acetyl}amino)benzoate
CID 1129687
2-{2-[4-(5-Trifluoromethyl-benzotriazol-1-yl)-piperidin-1-yl]-acetylamino}-benzoic acid ethyl ester
CID 3229076
Ethyl 3-(1-cyclopentyl-1H-1,2,3-benzotriazole-5-amido)benzoate
CID 16024952

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-[4-[5-(trifluoromethyl)benzotriazol-1-yl]piperidin-1-yl]acetyl]amino]benzoate?
The IUPAC name of methyl 2-[[2-[4-[5-(trifluoromethyl)benzotriazol-1-yl]piperidin-1-yl]acetyl]amino]benzoate (CID 1469647) is methyl 2-[[2-[4-[5-(trifluoromethyl)benzotriazol-1-yl]piperidin-1-yl]acetyl]amino]benzoate.
What is the SMILES notation for methyl 2-[[2-[4-[5-(trifluoromethyl)benzotriazol-1-yl]piperidin-1-yl]acetyl]amino]benzoate?
The canonical SMILES for methyl 2-[[2-[4-[5-(trifluoromethyl)benzotriazol-1-yl]piperidin-1-yl]acetyl]amino]benzoate is COC(=O)c1ccccc1NC(=O)CN1CCC(n2nnc3cc(C(F)(F)F)ccc32)CC1.
What is the InChIKey of methyl 2-[[2-[4-[5-(trifluoromethyl)benzotriazol-1-yl]piperidin-1-yl]acetyl]amino]benzoate?
The InChIKey is LUBCJAYZVPMNES-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22F3N5O3/c1-33-21(32)16-4-2-3-5-17(16)26-20(31)13-29-10-8-15(9-11-29)30-19-7-6-14(22(23,24)25)12-18(19)27-28-30/h2-7,12,15H,8-11,13H2,1H3,(H,26,31).
What are the key properties of methyl 2-[[2-[4-[5-(trifluoromethyl)benzotriazol-1-yl]piperidin-1-yl]acetyl]amino]benzoate?
methyl 2-[[2-[4-[5-(trifluoromethyl)benzotriazol-1-yl]piperidin-1-yl]acetyl]amino]benzoate has a molecular weight of 461.44 g/mol, XLogP of 3.51, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[2-[4-[5-(trifluoromethyl)benzotriazol-1-yl]piperidin-1-yl]acetyl]amino]benzoate is sourced from PubChem (CID 1469647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).