3-chloro-2,6-dimethyl-5-[6-[4-[[4-(trifluoromethyl)piperidin-1-yl]methyl]phenyl]-3-pyridinyl]pyridine

C25H25ClF3N3 — CID 68757577

IUPAC3-chloro-2,6-dimethyl-5-[6-[4-[[4-(trifluoromethyl)piperidin-1-yl]methyl]phenyl]-3-pyridinyl]pyridine
SMILESCc1nc(C)c(-c2ccc(-c3ccc(CN4CCC(C(F)(F)F)CC4)cc3)nc2)cc1Cl
InChIInChI=1S/C25H25ClF3N3/c1-16-22(13-23(26)17(2)31-16)20-7-8-24(30-14-20)19-5-3-18(4-6-19)15-32-11-9-21(10-12-32)25(27,28)29/h3-8,13-14,21H,9-12,15H2,1-2H3
InChIKeyNTNMAKNNJOORDE-UHFFFAOYSA-N
MW459.94 g/mol
LogP6.86
Rot. Bonds4

About 3-chloro-2,6-dimethyl-5-[6-[4-[[4-(trifluoromethyl)piperidin-1-yl]methyl]phenyl]-3-pyridinyl]pyridine

3-chloro-2,6-dimethyl-5-[6-[4-[[4-(trifluoromethyl)piperidin-1-yl]methyl]phenyl]-3-pyridinyl]pyridine (PubChem CID 68757577) has the molecular formula C25H25ClF3N3 and a molecular weight of 459.94 g/mol. Its IUPAC name is 3-chloro-2,6-dimethyl-5-[6-[4-[[4-(trifluoromethyl)piperidin-1-yl]methyl]phenyl]-3-pyridinyl]pyridine.

Molecular Properties

Compound Name3-chloro-2,6-dimethyl-5-[6-[4-[[4-(trifluoromethyl)piperidin-1-yl]methyl]phenyl]-3-pyridinyl]pyridine
PubChem CID68757577
Molecular FormulaC25H25ClF3N3
Molecular Weight459.94 g/mol
Exact Mass459.17
IUPAC Name3-chloro-2,6-dimethyl-5-[6-[4-[[4-(trifluoromethyl)piperidin-1-yl]methyl]phenyl]-3-pyridinyl]pyridine
SMILESCc1nc(C)c(-c2ccc(-c3ccc(CN4CCC(C(F)(F)F)CC4)cc3)nc2)cc1Cl
InChIInChI=1S/C25H25ClF3N3/c1-16-22(13-23(26)17(2)31-16)20-7-8-24(30-14-20)19-5-3-18(4-6-19)15-32-11-9-21(10-12-32)25(27,28)29/h3-8,13-14,21H,9-12,15H2,1-2H3
InChIKeyNTNMAKNNJOORDE-UHFFFAOYSA-N
XLogP6.86
TPSA29.02 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.94
LogP ≤ 56.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-2,6-dimethyl-5-[6-[4-[[4-(trifluoromethyl)piperidin-1-yl]methyl]phenyl]-3-pyridinyl]pyridine?
The IUPAC name of 3-chloro-2,6-dimethyl-5-[6-[4-[[4-(trifluoromethyl)piperidin-1-yl]methyl]phenyl]-3-pyridinyl]pyridine (CID 68757577) is 3-chloro-2,6-dimethyl-5-[6-[4-[[4-(trifluoromethyl)piperidin-1-yl]methyl]phenyl]-3-pyridinyl]pyridine.
What is the SMILES notation for 3-chloro-2,6-dimethyl-5-[6-[4-[[4-(trifluoromethyl)piperidin-1-yl]methyl]phenyl]-3-pyridinyl]pyridine?
The canonical SMILES for 3-chloro-2,6-dimethyl-5-[6-[4-[[4-(trifluoromethyl)piperidin-1-yl]methyl]phenyl]-3-pyridinyl]pyridine is Cc1nc(C)c(-c2ccc(-c3ccc(CN4CCC(C(F)(F)F)CC4)cc3)nc2)cc1Cl.
What is the InChIKey of 3-chloro-2,6-dimethyl-5-[6-[4-[[4-(trifluoromethyl)piperidin-1-yl]methyl]phenyl]-3-pyridinyl]pyridine?
The InChIKey is NTNMAKNNJOORDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25ClF3N3/c1-16-22(13-23(26)17(2)31-16)20-7-8-24(30-14-20)19-5-3-18(4-6-19)15-32-11-9-21(10-12-32)25(27,28)29/h3-8,13-14,21H,9-12,15H2,1-2H3.
What are the key properties of 3-chloro-2,6-dimethyl-5-[6-[4-[[4-(trifluoromethyl)piperidin-1-yl]methyl]phenyl]-3-pyridinyl]pyridine?
3-chloro-2,6-dimethyl-5-[6-[4-[[4-(trifluoromethyl)piperidin-1-yl]methyl]phenyl]-3-pyridinyl]pyridine has a molecular weight of 459.94 g/mol, XLogP of 6.86, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-2,6-dimethyl-5-[6-[4-[[4-(trifluoromethyl)piperidin-1-yl]methyl]phenyl]-3-pyridinyl]pyridine is sourced from PubChem (CID 68757577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).