(2,6-dimethyl-4-pyridin-1-ium-4-ylphenyl)-[4-methyl-4-[4-(N-[6-(trifluoromethyl)-3-pyridinyl]anilino)piperidin-1-yl]piperidin-1-yl]methanone

C37H41F3N5O+ — CID 59732226

IUPAC(2,6-dimethyl-4-pyridin-1-ium-4-ylphenyl)-[4-methyl-4-[4-(N-[6-(trifluoromethyl)-3-pyridinyl]anilino)piperidin-1-yl]piperidin-1-yl]methanone
SMILESCc1cc(-c2cc[nH+]cc2)cc(C)c1C(=O)N1CCC(C)(N2CCC(N(c3ccccc3)c3ccc(C(F)(F)F)nc3)CC2)CC1
InChIInChI=1S/C37H40F3N5O/c1-26-23-29(28-11-17-41-18-12-28)24-27(2)34(26)35(46)43-21-15-36(3,16-22-43)44-19-13-31(14-20-44)45(30-7-5-4-6-8-30)32-9-10-33(42-25-32)37(38,39)40/h4-12,17-18,23-25,31H,13-16,19-22H2,1-3H3/p+1
InChIKeyZEHZTYXNIXCCEI-UHFFFAOYSA-O
MW628.76 g/mol
LogP7.50
Rot. Bonds6

About (2,6-dimethyl-4-pyridin-1-ium-4-ylphenyl)-[4-methyl-4-[4-(N-[6-(trifluoromethyl)-3-pyridinyl]anilino)piperidin-1-yl]piperidin-1-yl]methanone

(2,6-dimethyl-4-pyridin-1-ium-4-ylphenyl)-[4-methyl-4-[4-(N-[6-(trifluoromethyl)-3-pyridinyl]anilino)piperidin-1-yl]piperidin-1-yl]methanone (PubChem CID 59732226) has the molecular formula C37H41F3N5O+ and a molecular weight of 628.76 g/mol. Its IUPAC name is (2,6-dimethyl-4-pyridin-1-ium-4-ylphenyl)-[4-methyl-4-[4-(N-[6-(trifluoromethyl)-3-pyridinyl]anilino)piperidin-1-yl]piperidin-1-yl]methanone.

Molecular Properties

Compound Name(2,6-dimethyl-4-pyridin-1-ium-4-ylphenyl)-[4-methyl-4-[4-(N-[6-(trifluoromethyl)-3-pyridinyl]anilino)piperidin-1-yl]piperidin-1-yl]methanone
PubChem CID59732226
Molecular FormulaC37H41F3N5O+
Molecular Weight628.76 g/mol
Exact Mass628.33
IUPAC Name(2,6-dimethyl-4-pyridin-1-ium-4-ylphenyl)-[4-methyl-4-[4-(N-[6-(trifluoromethyl)-3-pyridinyl]anilino)piperidin-1-yl]piperidin-1-yl]methanone
SMILESCc1cc(-c2cc[nH+]cc2)cc(C)c1C(=O)N1CCC(C)(N2CCC(N(c3ccccc3)c3ccc(C(F)(F)F)nc3)CC2)CC1
InChIInChI=1S/C37H40F3N5O/c1-26-23-29(28-11-17-41-18-12-28)24-27(2)34(26)35(46)43-21-15-36(3,16-22-43)44-19-13-31(14-20-44)45(30-7-5-4-6-8-30)32-9-10-33(42-25-32)37(38,39)40/h4-12,17-18,23-25,31H,13-16,19-22H2,1-3H3/p+1
InChIKeyZEHZTYXNIXCCEI-UHFFFAOYSA-O
XLogP7.50
TPSA53.82 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500628.76
LogP ≤ 57.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (2,6-dimethyl-4-pyridin-1-ium-4-ylphenyl)-[4-methyl-4-[4-(N-[6-(trifluoromethyl)-3-pyridinyl]anilino)piperidin-1-yl]piperidin-1-yl]methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2,6-dimethyl-4-pyridin-1-ium-4-ylphenyl)-[4-methyl-4-[4-(N-[6-(trifluoromethyl)-3-pyridinyl]anilino)piperidin-1-yl]piperidin-1-yl]methanone?
The IUPAC name of (2,6-dimethyl-4-pyridin-1-ium-4-ylphenyl)-[4-methyl-4-[4-(N-[6-(trifluoromethyl)-3-pyridinyl]anilino)piperidin-1-yl]piperidin-1-yl]methanone (CID 59732226) is (2,6-dimethyl-4-pyridin-1-ium-4-ylphenyl)-[4-methyl-4-[4-(N-[6-(trifluoromethyl)-3-pyridinyl]anilino)piperidin-1-yl]piperidin-1-yl]methanone.
What is the SMILES notation for (2,6-dimethyl-4-pyridin-1-ium-4-ylphenyl)-[4-methyl-4-[4-(N-[6-(trifluoromethyl)-3-pyridinyl]anilino)piperidin-1-yl]piperidin-1-yl]methanone?
The canonical SMILES for (2,6-dimethyl-4-pyridin-1-ium-4-ylphenyl)-[4-methyl-4-[4-(N-[6-(trifluoromethyl)-3-pyridinyl]anilino)piperidin-1-yl]piperidin-1-yl]methanone is Cc1cc(-c2cc[nH+]cc2)cc(C)c1C(=O)N1CCC(C)(N2CCC(N(c3ccccc3)c3ccc(C(F)(F)F)nc3)CC2)CC1.
What is the InChIKey of (2,6-dimethyl-4-pyridin-1-ium-4-ylphenyl)-[4-methyl-4-[4-(N-[6-(trifluoromethyl)-3-pyridinyl]anilino)piperidin-1-yl]piperidin-1-yl]methanone?
The InChIKey is ZEHZTYXNIXCCEI-UHFFFAOYSA-O. The full InChI is InChI=1S/C37H40F3N5O/c1-26-23-29(28-11-17-41-18-12-28)24-27(2)34(26)35(46)43-21-15-36(3,16-22-43)44-19-13-31(14-20-44)45(30-7-5-4-6-8-30)32-9-10-33(42-25-32)37(38,39)40/h4-12,17-18,23-25,31H,13-16,19-22H2,1-3H3/p+1.
What are the key properties of (2,6-dimethyl-4-pyridin-1-ium-4-ylphenyl)-[4-methyl-4-[4-(N-[6-(trifluoromethyl)-3-pyridinyl]anilino)piperidin-1-yl]piperidin-1-yl]methanone?
(2,6-dimethyl-4-pyridin-1-ium-4-ylphenyl)-[4-methyl-4-[4-(N-[6-(trifluoromethyl)-3-pyridinyl]anilino)piperidin-1-yl]piperidin-1-yl]methanone has a molecular weight of 628.76 g/mol, XLogP of 7.50, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2,6-dimethyl-4-pyridin-1-ium-4-ylphenyl)-[4-methyl-4-[4-(N-[6-(trifluoromethyl)-3-pyridinyl]anilino)piperidin-1-yl]piperidin-1-yl]methanone is sourced from PubChem (CID 59732226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).