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

C38H42F3N4O2+ — CID 59732259

IUPAC(2,6-dimethyl-4-pyridin-1-ium-4-ylphenyl)-[4-methyl-4-[4-(N-[4-(trifluoromethoxy)phenyl]anilino)piperidin-1-yl]piperidin-1-yl]methanone
SMILESCc1cc(-c2cc[nH+]cc2)cc(C)c1C(=O)N1CCC(C)(N2CCC(N(c3ccccc3)c3ccc(OC(F)(F)F)cc3)CC2)CC1
InChIInChI=1S/C38H41F3N4O2/c1-27-25-30(29-13-19-42-20-14-29)26-28(2)35(27)36(46)43-23-17-37(3,18-24-43)44-21-15-33(16-22-44)45(31-7-5-4-6-8-31)32-9-11-34(12-10-32)47-38(39,40)41/h4-14,19-20,25-26,33H,15-18,21-24H2,1-3H3/p+1
InChIKeyXRKPSIQOKKLXGX-UHFFFAOYSA-O
MW643.77 g/mol
LogP7.98
Rot. Bonds7

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

(2,6-dimethyl-4-pyridin-1-ium-4-ylphenyl)-[4-methyl-4-[4-(N-[4-(trifluoromethoxy)phenyl]anilino)piperidin-1-yl]piperidin-1-yl]methanone (PubChem CID 59732259) has the molecular formula C38H42F3N4O2+ and a molecular weight of 643.77 g/mol. Its IUPAC name is (2,6-dimethyl-4-pyridin-1-ium-4-ylphenyl)-[4-methyl-4-[4-(N-[4-(trifluoromethoxy)phenyl]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-[4-(trifluoromethoxy)phenyl]anilino)piperidin-1-yl]piperidin-1-yl]methanone
PubChem CID59732259
Molecular FormulaC38H42F3N4O2+
Molecular Weight643.77 g/mol
Exact Mass643.33
IUPAC Name(2,6-dimethyl-4-pyridin-1-ium-4-ylphenyl)-[4-methyl-4-[4-(N-[4-(trifluoromethoxy)phenyl]anilino)piperidin-1-yl]piperidin-1-yl]methanone
SMILESCc1cc(-c2cc[nH+]cc2)cc(C)c1C(=O)N1CCC(C)(N2CCC(N(c3ccccc3)c3ccc(OC(F)(F)F)cc3)CC2)CC1
InChIInChI=1S/C38H41F3N4O2/c1-27-25-30(29-13-19-42-20-14-29)26-28(2)35(27)36(46)43-23-17-37(3,18-24-43)44-21-15-33(16-22-44)45(31-7-5-4-6-8-31)32-9-11-34(12-10-32)47-38(39,40)41/h4-14,19-20,25-26,33H,15-18,21-24H2,1-3H3/p+1
InChIKeyXRKPSIQOKKLXGX-UHFFFAOYSA-O
XLogP7.98
TPSA50.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500643.77
LogP ≤ 57.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (2,6-dimethyl-4-pyridin-1-ium-4-ylphenyl)-[4-methyl-4-[4-(N-[4-(trifluoromethoxy)phenyl]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-[4-(trifluoromethoxy)phenyl]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-[4-(trifluoromethoxy)phenyl]anilino)piperidin-1-yl]piperidin-1-yl]methanone (CID 59732259) is (2,6-dimethyl-4-pyridin-1-ium-4-ylphenyl)-[4-methyl-4-[4-(N-[4-(trifluoromethoxy)phenyl]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-[4-(trifluoromethoxy)phenyl]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-[4-(trifluoromethoxy)phenyl]anilino)piperidin-1-yl]piperidin-1-yl]methanone is Cc1cc(-c2cc[nH+]cc2)cc(C)c1C(=O)N1CCC(C)(N2CCC(N(c3ccccc3)c3ccc(OC(F)(F)F)cc3)CC2)CC1.
What is the InChIKey of (2,6-dimethyl-4-pyridin-1-ium-4-ylphenyl)-[4-methyl-4-[4-(N-[4-(trifluoromethoxy)phenyl]anilino)piperidin-1-yl]piperidin-1-yl]methanone?
The InChIKey is XRKPSIQOKKLXGX-UHFFFAOYSA-O. The full InChI is InChI=1S/C38H41F3N4O2/c1-27-25-30(29-13-19-42-20-14-29)26-28(2)35(27)36(46)43-23-17-37(3,18-24-43)44-21-15-33(16-22-44)45(31-7-5-4-6-8-31)32-9-11-34(12-10-32)47-38(39,40)41/h4-14,19-20,25-26,33H,15-18,21-24H2,1-3H3/p+1.
What are the key properties of (2,6-dimethyl-4-pyridin-1-ium-4-ylphenyl)-[4-methyl-4-[4-(N-[4-(trifluoromethoxy)phenyl]anilino)piperidin-1-yl]piperidin-1-yl]methanone?
(2,6-dimethyl-4-pyridin-1-ium-4-ylphenyl)-[4-methyl-4-[4-(N-[4-(trifluoromethoxy)phenyl]anilino)piperidin-1-yl]piperidin-1-yl]methanone has a molecular weight of 643.77 g/mol, XLogP of 7.98, 7 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-[4-(trifluoromethoxy)phenyl]anilino)piperidin-1-yl]piperidin-1-yl]methanone is sourced from PubChem (CID 59732259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).