2-[3-methyl-5-[(1-pyridin-3-ylpiperidin-4-ylidene)methyl]phenoxy]-5-(trifluoromethyl)pyridine

C24H22F3N3O — CID 91285648

IUPAC2-[3-methyl-5-[(1-pyridin-3-ylpiperidin-4-ylidene)methyl]phenoxy]-5-(trifluoromethyl)pyridine
SMILESCc1cc(C=C2CCN(c3cccnc3)CC2)cc(Oc2ccc(C(F)(F)F)cn2)c1
InChIInChI=1S/C24H22F3N3O/c1-17-11-19(13-18-6-9-30(10-7-18)21-3-2-8-28-16-21)14-22(12-17)31-23-5-4-20(15-29-23)24(25,26)27/h2-5,8,11-16H,6-7,9-10H2,1H3
InChIKeyVSIUWAWATNTSSL-UHFFFAOYSA-N
MW425.45 g/mol
LogP6.28
Rot. Bonds4

About 2-[3-methyl-5-[(1-pyridin-3-ylpiperidin-4-ylidene)methyl]phenoxy]-5-(trifluoromethyl)pyridine

2-[3-methyl-5-[(1-pyridin-3-ylpiperidin-4-ylidene)methyl]phenoxy]-5-(trifluoromethyl)pyridine (PubChem CID 91285648) has the molecular formula C24H22F3N3O and a molecular weight of 425.45 g/mol. Its IUPAC name is 2-[3-methyl-5-[(1-pyridin-3-ylpiperidin-4-ylidene)methyl]phenoxy]-5-(trifluoromethyl)pyridine.

Molecular Properties

Compound Name2-[3-methyl-5-[(1-pyridin-3-ylpiperidin-4-ylidene)methyl]phenoxy]-5-(trifluoromethyl)pyridine
PubChem CID91285648
Molecular FormulaC24H22F3N3O
Molecular Weight425.45 g/mol
Exact Mass425.17
IUPAC Name2-[3-methyl-5-[(1-pyridin-3-ylpiperidin-4-ylidene)methyl]phenoxy]-5-(trifluoromethyl)pyridine
SMILESCc1cc(C=C2CCN(c3cccnc3)CC2)cc(Oc2ccc(C(F)(F)F)cn2)c1
InChIInChI=1S/C24H22F3N3O/c1-17-11-19(13-18-6-9-30(10-7-18)21-3-2-8-28-16-21)14-22(12-17)31-23-5-4-20(15-29-23)24(25,26)27/h2-5,8,11-16H,6-7,9-10H2,1H3
InChIKeyVSIUWAWATNTSSL-UHFFFAOYSA-N
XLogP6.28
TPSA38.25 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.45
LogP ≤ 56.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[3-methyl-5-[(1-pyridin-3-ylpiperidin-4-ylidene)methyl]phenoxy]-5-(trifluoromethyl)pyridine?
The IUPAC name of 2-[3-methyl-5-[(1-pyridin-3-ylpiperidin-4-ylidene)methyl]phenoxy]-5-(trifluoromethyl)pyridine (CID 91285648) is 2-[3-methyl-5-[(1-pyridin-3-ylpiperidin-4-ylidene)methyl]phenoxy]-5-(trifluoromethyl)pyridine.
What is the SMILES notation for 2-[3-methyl-5-[(1-pyridin-3-ylpiperidin-4-ylidene)methyl]phenoxy]-5-(trifluoromethyl)pyridine?
The canonical SMILES for 2-[3-methyl-5-[(1-pyridin-3-ylpiperidin-4-ylidene)methyl]phenoxy]-5-(trifluoromethyl)pyridine is Cc1cc(C=C2CCN(c3cccnc3)CC2)cc(Oc2ccc(C(F)(F)F)cn2)c1.
What is the InChIKey of 2-[3-methyl-5-[(1-pyridin-3-ylpiperidin-4-ylidene)methyl]phenoxy]-5-(trifluoromethyl)pyridine?
The InChIKey is VSIUWAWATNTSSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22F3N3O/c1-17-11-19(13-18-6-9-30(10-7-18)21-3-2-8-28-16-21)14-22(12-17)31-23-5-4-20(15-29-23)24(25,26)27/h2-5,8,11-16H,6-7,9-10H2,1H3.
What are the key properties of 2-[3-methyl-5-[(1-pyridin-3-ylpiperidin-4-ylidene)methyl]phenoxy]-5-(trifluoromethyl)pyridine?
2-[3-methyl-5-[(1-pyridin-3-ylpiperidin-4-ylidene)methyl]phenoxy]-5-(trifluoromethyl)pyridine has a molecular weight of 425.45 g/mol, XLogP of 6.28, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-methyl-5-[(1-pyridin-3-ylpiperidin-4-ylidene)methyl]phenoxy]-5-(trifluoromethyl)pyridine is sourced from PubChem (CID 91285648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).