3-[4-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2-(4-methylphenyl)piperidine-1-carbonyl]-1H-pyridin-2-one

C27H24F6N2O3 — CID 87787987

IUPAC3-[4-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2-(4-methylphenyl)piperidine-1-carbonyl]-1H-pyridin-2-one
SMILESCc1ccc(C2CC(OCc3cc(C(F)(F)F)cc(C(F)(F)F)c3)CCN2C(=O)c2ccc[nH]c2=O)cc1
InChIInChI=1S/C27H24F6N2O3/c1-16-4-6-18(7-5-16)23-14-21(8-10-35(23)25(37)22-3-2-9-34-24(22)36)38-15-17-11-19(26(28,29)30)13-20(12-17)27(31,32)33/h2-7,9,11-13,21,23H,8,10,14-15H2,1H3,(H,34,36)
InChIKeyMMLIADVEYIOAJA-UHFFFAOYSA-N
MW538.49 g/mol
LogP6.28
Rot. Bonds5

About 3-[4-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2-(4-methylphenyl)piperidine-1-carbonyl]-1H-pyridin-2-one

3-[4-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2-(4-methylphenyl)piperidine-1-carbonyl]-1H-pyridin-2-one (PubChem CID 87787987) has the molecular formula C27H24F6N2O3 and a molecular weight of 538.49 g/mol. Its IUPAC name is 3-[4-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2-(4-methylphenyl)piperidine-1-carbonyl]-1H-pyridin-2-one.

Molecular Properties

Compound Name3-[4-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2-(4-methylphenyl)piperidine-1-carbonyl]-1H-pyridin-2-one
PubChem CID87787987
Molecular FormulaC27H24F6N2O3
Molecular Weight538.49 g/mol
Exact Mass538.17
IUPAC Name3-[4-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2-(4-methylphenyl)piperidine-1-carbonyl]-1H-pyridin-2-one
SMILESCc1ccc(C2CC(OCc3cc(C(F)(F)F)cc(C(F)(F)F)c3)CCN2C(=O)c2ccc[nH]c2=O)cc1
InChIInChI=1S/C27H24F6N2O3/c1-16-4-6-18(7-5-16)23-14-21(8-10-35(23)25(37)22-3-2-9-34-24(22)36)38-15-17-11-19(26(28,29)30)13-20(12-17)27(31,32)33/h2-7,9,11-13,21,23H,8,10,14-15H2,1H3,(H,34,36)
InChIKeyMMLIADVEYIOAJA-UHFFFAOYSA-N
XLogP6.28
TPSA62.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.49
LogP ≤ 56.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2-(4-methylphenyl)piperidine-1-carbonyl]-1H-pyridin-2-one?
The IUPAC name of 3-[4-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2-(4-methylphenyl)piperidine-1-carbonyl]-1H-pyridin-2-one (CID 87787987) is 3-[4-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2-(4-methylphenyl)piperidine-1-carbonyl]-1H-pyridin-2-one.
What is the SMILES notation for 3-[4-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2-(4-methylphenyl)piperidine-1-carbonyl]-1H-pyridin-2-one?
The canonical SMILES for 3-[4-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2-(4-methylphenyl)piperidine-1-carbonyl]-1H-pyridin-2-one is Cc1ccc(C2CC(OCc3cc(C(F)(F)F)cc(C(F)(F)F)c3)CCN2C(=O)c2ccc[nH]c2=O)cc1.
What is the InChIKey of 3-[4-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2-(4-methylphenyl)piperidine-1-carbonyl]-1H-pyridin-2-one?
The InChIKey is MMLIADVEYIOAJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24F6N2O3/c1-16-4-6-18(7-5-16)23-14-21(8-10-35(23)25(37)22-3-2-9-34-24(22)36)38-15-17-11-19(26(28,29)30)13-20(12-17)27(31,32)33/h2-7,9,11-13,21,23H,8,10,14-15H2,1H3,(H,34,36).
What are the key properties of 3-[4-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2-(4-methylphenyl)piperidine-1-carbonyl]-1H-pyridin-2-one?
3-[4-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2-(4-methylphenyl)piperidine-1-carbonyl]-1H-pyridin-2-one has a molecular weight of 538.49 g/mol, XLogP of 6.28, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2-(4-methylphenyl)piperidine-1-carbonyl]-1H-pyridin-2-one is sourced from PubChem (CID 87787987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).