(3-methoxyphenyl)-[4-[5-(trifluoromethyl)benzotriazol-1-yl]piperidin-1-yl]methanone

C20H19F3N4O2 — CID 1469591

IUPAC(3-methoxyphenyl)-[4-[5-(trifluoromethyl)benzotriazol-1-yl]piperidin-1-yl]methanone
SMILESCOc1cccc(C(=O)N2CCC(n3nnc4cc(C(F)(F)F)ccc43)CC2)c1
InChIInChI=1S/C20H19F3N4O2/c1-29-16-4-2-3-13(11-16)19(28)26-9-7-15(8-10-26)27-18-6-5-14(20(21,22)23)12-17(18)24-25-27/h2-6,11-12,15H,7-10H2,1H3
InChIKeyFDTNFLFYVCQFLO-UHFFFAOYSA-N
MW404.39 g/mol
LogP3.94
Rot. Bonds3

About (3-methoxyphenyl)-[4-[5-(trifluoromethyl)benzotriazol-1-yl]piperidin-1-yl]methanone

(3-methoxyphenyl)-[4-[5-(trifluoromethyl)benzotriazol-1-yl]piperidin-1-yl]methanone (PubChem CID 1469591) has the molecular formula C20H19F3N4O2 and a molecular weight of 404.39 g/mol. Its IUPAC name is (3-methoxyphenyl)-[4-[5-(trifluoromethyl)benzotriazol-1-yl]piperidin-1-yl]methanone.

Molecular Properties

Compound Name(3-methoxyphenyl)-[4-[5-(trifluoromethyl)benzotriazol-1-yl]piperidin-1-yl]methanone
PubChem CID1469591
Molecular FormulaC20H19F3N4O2
Molecular Weight404.39 g/mol
Exact Mass404.15
IUPAC Name(3-methoxyphenyl)-[4-[5-(trifluoromethyl)benzotriazol-1-yl]piperidin-1-yl]methanone
SMILESCOc1cccc(C(=O)N2CCC(n3nnc4cc(C(F)(F)F)ccc43)CC2)c1
InChIInChI=1S/C20H19F3N4O2/c1-29-16-4-2-3-13(11-16)19(28)26-9-7-15(8-10-26)27-18-6-5-14(20(21,22)23)12-17(18)24-25-27/h2-6,11-12,15H,7-10H2,1H3
InChIKeyFDTNFLFYVCQFLO-UHFFFAOYSA-N
XLogP3.94
TPSA60.25 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.39
LogP ≤ 53.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3-methoxyphenyl)-[4-[5-(trifluoromethyl)benzotriazol-1-yl]piperidin-1-yl]methanone?
The IUPAC name of (3-methoxyphenyl)-[4-[5-(trifluoromethyl)benzotriazol-1-yl]piperidin-1-yl]methanone (CID 1469591) is (3-methoxyphenyl)-[4-[5-(trifluoromethyl)benzotriazol-1-yl]piperidin-1-yl]methanone.
What is the SMILES notation for (3-methoxyphenyl)-[4-[5-(trifluoromethyl)benzotriazol-1-yl]piperidin-1-yl]methanone?
The canonical SMILES for (3-methoxyphenyl)-[4-[5-(trifluoromethyl)benzotriazol-1-yl]piperidin-1-yl]methanone is COc1cccc(C(=O)N2CCC(n3nnc4cc(C(F)(F)F)ccc43)CC2)c1.
What is the InChIKey of (3-methoxyphenyl)-[4-[5-(trifluoromethyl)benzotriazol-1-yl]piperidin-1-yl]methanone?
The InChIKey is FDTNFLFYVCQFLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19F3N4O2/c1-29-16-4-2-3-13(11-16)19(28)26-9-7-15(8-10-26)27-18-6-5-14(20(21,22)23)12-17(18)24-25-27/h2-6,11-12,15H,7-10H2,1H3.
What are the key properties of (3-methoxyphenyl)-[4-[5-(trifluoromethyl)benzotriazol-1-yl]piperidin-1-yl]methanone?
(3-methoxyphenyl)-[4-[5-(trifluoromethyl)benzotriazol-1-yl]piperidin-1-yl]methanone has a molecular weight of 404.39 g/mol, XLogP of 3.94, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3-methoxyphenyl)-[4-[5-(trifluoromethyl)benzotriazol-1-yl]piperidin-1-yl]methanone is sourced from PubChem (CID 1469591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).