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

C37H40F3N5O — CID 59732227

IUPAC(2,6-dimethyl-4-pyridin-4-ylphenyl)-[4-methyl-4-[4-(N-[6-(trifluoromethyl)-3-pyridinyl]anilino)piperidin-1-yl]piperidin-1-yl]methanone
SMILESCc1cc(-c2ccncc2)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
InChIKeyZEHZTYXNIXCCEI-UHFFFAOYSA-N
MW627.76 g/mol
LogP8.08
Rot. Bonds6

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

(2,6-dimethyl-4-pyridin-4-ylphenyl)-[4-methyl-4-[4-(N-[6-(trifluoromethyl)-3-pyridinyl]anilino)piperidin-1-yl]piperidin-1-yl]methanone (PubChem CID 59732227) has the molecular formula C37H40F3N5O and a molecular weight of 627.76 g/mol. Its IUPAC name is (2,6-dimethyl-4-pyridin-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-4-ylphenyl)-[4-methyl-4-[4-(N-[6-(trifluoromethyl)-3-pyridinyl]anilino)piperidin-1-yl]piperidin-1-yl]methanone
PubChem CID59732227
Molecular FormulaC37H40F3N5O
Molecular Weight627.76 g/mol
Exact Mass627.32
IUPAC Name(2,6-dimethyl-4-pyridin-4-ylphenyl)-[4-methyl-4-[4-(N-[6-(trifluoromethyl)-3-pyridinyl]anilino)piperidin-1-yl]piperidin-1-yl]methanone
SMILESCc1cc(-c2ccncc2)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
InChIKeyZEHZTYXNIXCCEI-UHFFFAOYSA-N
XLogP8.08
TPSA52.57 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500627.76
LogP ≤ 58.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2,6-dimethyl-4-pyridin-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-4-ylphenyl)-[4-methyl-4-[4-(N-[6-(trifluoromethyl)-3-pyridinyl]anilino)piperidin-1-yl]piperidin-1-yl]methanone (CID 59732227) is (2,6-dimethyl-4-pyridin-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-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-4-ylphenyl)-[4-methyl-4-[4-(N-[6-(trifluoromethyl)-3-pyridinyl]anilino)piperidin-1-yl]piperidin-1-yl]methanone is Cc1cc(-c2ccncc2)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-4-ylphenyl)-[4-methyl-4-[4-(N-[6-(trifluoromethyl)-3-pyridinyl]anilino)piperidin-1-yl]piperidin-1-yl]methanone?
The InChIKey is ZEHZTYXNIXCCEI-UHFFFAOYSA-N. 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.
What are the key properties of (2,6-dimethyl-4-pyridin-4-ylphenyl)-[4-methyl-4-[4-(N-[6-(trifluoromethyl)-3-pyridinyl]anilino)piperidin-1-yl]piperidin-1-yl]methanone?
(2,6-dimethyl-4-pyridin-4-ylphenyl)-[4-methyl-4-[4-(N-[6-(trifluoromethyl)-3-pyridinyl]anilino)piperidin-1-yl]piperidin-1-yl]methanone has a molecular weight of 627.76 g/mol, XLogP of 8.08, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2,6-dimethyl-4-pyridin-4-ylphenyl)-[4-methyl-4-[4-(N-[6-(trifluoromethyl)-3-pyridinyl]anilino)piperidin-1-yl]piperidin-1-yl]methanone is sourced from PubChem (CID 59732227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).