benzyl N-methyl-N-[6-[4-[2-(trifluoromethyl)phenoxy]piperidin-1-yl]-3-pyridinyl]carbamate

C26H26F3N3O3 — CID 71120831

IUPACbenzyl N-methyl-N-[6-[4-[2-(trifluoromethyl)phenoxy]piperidin-1-yl]-3-pyridinyl]carbamate
SMILESCN(C(=O)OCc1ccccc1)c1ccc(N2CCC(Oc3ccccc3C(F)(F)F)CC2)nc1
InChIInChI=1S/C26H26F3N3O3/c1-31(25(33)34-18-19-7-3-2-4-8-19)20-11-12-24(30-17-20)32-15-13-21(14-16-32)35-23-10-6-5-9-22(23)26(27,28)29/h2-12,17,21H,13-16,18H2,1H3
InChIKeyMQQNHWNRAINMJI-UHFFFAOYSA-N
MW485.51 g/mol
LogP5.92
Rot. Bonds6

About benzyl N-methyl-N-[6-[4-[2-(trifluoromethyl)phenoxy]piperidin-1-yl]-3-pyridinyl]carbamate

benzyl N-methyl-N-[6-[4-[2-(trifluoromethyl)phenoxy]piperidin-1-yl]-3-pyridinyl]carbamate (PubChem CID 71120831) has the molecular formula C26H26F3N3O3 and a molecular weight of 485.51 g/mol. Its IUPAC name is benzyl N-methyl-N-[6-[4-[2-(trifluoromethyl)phenoxy]piperidin-1-yl]-3-pyridinyl]carbamate.

Molecular Properties

Compound Namebenzyl N-methyl-N-[6-[4-[2-(trifluoromethyl)phenoxy]piperidin-1-yl]-3-pyridinyl]carbamate
PubChem CID71120831
Molecular FormulaC26H26F3N3O3
Molecular Weight485.51 g/mol
Exact Mass485.19
IUPAC Namebenzyl N-methyl-N-[6-[4-[2-(trifluoromethyl)phenoxy]piperidin-1-yl]-3-pyridinyl]carbamate
SMILESCN(C(=O)OCc1ccccc1)c1ccc(N2CCC(Oc3ccccc3C(F)(F)F)CC2)nc1
InChIInChI=1S/C26H26F3N3O3/c1-31(25(33)34-18-19-7-3-2-4-8-19)20-11-12-24(30-17-20)32-15-13-21(14-16-32)35-23-10-6-5-9-22(23)26(27,28)29/h2-12,17,21H,13-16,18H2,1H3
InChIKeyMQQNHWNRAINMJI-UHFFFAOYSA-N
XLogP5.92
TPSA54.90 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.51
LogP ≤ 55.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of benzyl N-methyl-N-[6-[4-[2-(trifluoromethyl)phenoxy]piperidin-1-yl]-3-pyridinyl]carbamate?
The IUPAC name of benzyl N-methyl-N-[6-[4-[2-(trifluoromethyl)phenoxy]piperidin-1-yl]-3-pyridinyl]carbamate (CID 71120831) is benzyl N-methyl-N-[6-[4-[2-(trifluoromethyl)phenoxy]piperidin-1-yl]-3-pyridinyl]carbamate.
What is the SMILES notation for benzyl N-methyl-N-[6-[4-[2-(trifluoromethyl)phenoxy]piperidin-1-yl]-3-pyridinyl]carbamate?
The canonical SMILES for benzyl N-methyl-N-[6-[4-[2-(trifluoromethyl)phenoxy]piperidin-1-yl]-3-pyridinyl]carbamate is CN(C(=O)OCc1ccccc1)c1ccc(N2CCC(Oc3ccccc3C(F)(F)F)CC2)nc1.
What is the InChIKey of benzyl N-methyl-N-[6-[4-[2-(trifluoromethyl)phenoxy]piperidin-1-yl]-3-pyridinyl]carbamate?
The InChIKey is MQQNHWNRAINMJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26F3N3O3/c1-31(25(33)34-18-19-7-3-2-4-8-19)20-11-12-24(30-17-20)32-15-13-21(14-16-32)35-23-10-6-5-9-22(23)26(27,28)29/h2-12,17,21H,13-16,18H2,1H3.
What are the key properties of benzyl N-methyl-N-[6-[4-[2-(trifluoromethyl)phenoxy]piperidin-1-yl]-3-pyridinyl]carbamate?
benzyl N-methyl-N-[6-[4-[2-(trifluoromethyl)phenoxy]piperidin-1-yl]-3-pyridinyl]carbamate has a molecular weight of 485.51 g/mol, XLogP of 5.92, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-methyl-N-[6-[4-[2-(trifluoromethyl)phenoxy]piperidin-1-yl]-3-pyridinyl]carbamate is sourced from PubChem (CID 71120831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).