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

C23H24F3N5O3 — CID 3229076

IUPACethyl 2-[[2-[4-[5-(trifluoromethyl)benzotriazol-1-yl]piperidin-1-yl]acetyl]amino]benzoate
SMILESCCOC(=O)c1ccccc1NC(=O)CN1CCC(n2nnc3cc(C(F)(F)F)ccc32)CC1
InChIInChI=1S/C23H24F3N5O3/c1-2-34-22(33)17-5-3-4-6-18(17)27-21(32)14-30-11-9-16(10-12-30)31-20-8-7-15(23(24,25)26)13-19(20)28-29-31/h3-8,13,16H,2,9-12,14H2,1H3,(H,27,32)
InChIKeyNQWFCVKDWGYRRO-UHFFFAOYSA-N
MW475.47 g/mol
LogP3.90
Rot. Bonds6

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

ethyl 2-[[2-[4-[5-(trifluoromethyl)benzotriazol-1-yl]piperidin-1-yl]acetyl]amino]benzoate (PubChem CID 3229076) has the molecular formula C23H24F3N5O3 and a molecular weight of 475.47 g/mol. Its IUPAC name is ethyl 2-[[2-[4-[5-(trifluoromethyl)benzotriazol-1-yl]piperidin-1-yl]acetyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 2-[[2-[4-[5-(trifluoromethyl)benzotriazol-1-yl]piperidin-1-yl]acetyl]amino]benzoate
PubChem CID3229076
Molecular FormulaC23H24F3N5O3
Molecular Weight475.47 g/mol
Exact Mass475.18
IUPAC Nameethyl 2-[[2-[4-[5-(trifluoromethyl)benzotriazol-1-yl]piperidin-1-yl]acetyl]amino]benzoate
SMILESCCOC(=O)c1ccccc1NC(=O)CN1CCC(n2nnc3cc(C(F)(F)F)ccc32)CC1
InChIInChI=1S/C23H24F3N5O3/c1-2-34-22(33)17-5-3-4-6-18(17)27-21(32)14-30-11-9-16(10-12-30)31-20-8-7-15(23(24,25)26)13-19(20)28-29-31/h3-8,13,16H,2,9-12,14H2,1H3,(H,27,32)
InChIKeyNQWFCVKDWGYRRO-UHFFFAOYSA-N
XLogP3.90
TPSA89.35 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.47
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[2-[4-[5-(trifluoromethyl)benzotriazol-1-yl]piperidin-1-yl]acetyl]amino]benzoate?
The IUPAC name of ethyl 2-[[2-[4-[5-(trifluoromethyl)benzotriazol-1-yl]piperidin-1-yl]acetyl]amino]benzoate (CID 3229076) is ethyl 2-[[2-[4-[5-(trifluoromethyl)benzotriazol-1-yl]piperidin-1-yl]acetyl]amino]benzoate.
What is the SMILES notation for ethyl 2-[[2-[4-[5-(trifluoromethyl)benzotriazol-1-yl]piperidin-1-yl]acetyl]amino]benzoate?
The canonical SMILES for ethyl 2-[[2-[4-[5-(trifluoromethyl)benzotriazol-1-yl]piperidin-1-yl]acetyl]amino]benzoate is CCOC(=O)c1ccccc1NC(=O)CN1CCC(n2nnc3cc(C(F)(F)F)ccc32)CC1.
What is the InChIKey of ethyl 2-[[2-[4-[5-(trifluoromethyl)benzotriazol-1-yl]piperidin-1-yl]acetyl]amino]benzoate?
The InChIKey is NQWFCVKDWGYRRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24F3N5O3/c1-2-34-22(33)17-5-3-4-6-18(17)27-21(32)14-30-11-9-16(10-12-30)31-20-8-7-15(23(24,25)26)13-19(20)28-29-31/h3-8,13,16H,2,9-12,14H2,1H3,(H,27,32).
What are the key properties of ethyl 2-[[2-[4-[5-(trifluoromethyl)benzotriazol-1-yl]piperidin-1-yl]acetyl]amino]benzoate?
ethyl 2-[[2-[4-[5-(trifluoromethyl)benzotriazol-1-yl]piperidin-1-yl]acetyl]amino]benzoate has a molecular weight of 475.47 g/mol, XLogP of 3.90, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[2-[4-[5-(trifluoromethyl)benzotriazol-1-yl]piperidin-1-yl]acetyl]amino]benzoate is sourced from PubChem (CID 3229076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).