2-(6-methoxynaphthalen-2-yl)-1-[4-[[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]amino]piperidin-1-yl]propan-1-one

C36H35F3N6O2 — CID 119098980

IUPAC2-(6-methoxynaphthalen-2-yl)-1-[4-[[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]amino]piperidin-1-yl]propan-1-one
SMILESCOc1ccc2cc(C(C)C(=O)N3CCC(Nc4ccc(-c5cc(C)cc(Nc6cc(C(F)(F)F)ccn6)n5)cn4)CC3)ccc2c1
InChIInChI=1S/C36H35F3N6O2/c1-22-16-31(43-34(17-22)44-33-20-28(10-13-40-33)36(37,38)39)27-7-9-32(41-21-27)42-29-11-14-45(15-12-29)35(46)23(2)24-4-5-26-19-30(47-3)8-6-25(26)18-24/h4-10,13,16-21,23,29H,11-12,14-15H2,1-3H3,(H,41,42)(H,40,43,44)
InChIKeyXSPXYOCXPXAWLN-UHFFFAOYSA-N
MW640.71 g/mol
LogP7.98
Rot. Bonds8

About 2-(6-methoxynaphthalen-2-yl)-1-[4-[[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]amino]piperidin-1-yl]propan-1-one

2-(6-methoxynaphthalen-2-yl)-1-[4-[[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]amino]piperidin-1-yl]propan-1-one (PubChem CID 119098980) has the molecular formula C36H35F3N6O2 and a molecular weight of 640.71 g/mol. Its IUPAC name is 2-(6-methoxynaphthalen-2-yl)-1-[4-[[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]amino]piperidin-1-yl]propan-1-one.

Molecular Properties

Compound Name2-(6-methoxynaphthalen-2-yl)-1-[4-[[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]amino]piperidin-1-yl]propan-1-one
PubChem CID119098980
Molecular FormulaC36H35F3N6O2
Molecular Weight640.71 g/mol
Exact Mass640.28
IUPAC Name2-(6-methoxynaphthalen-2-yl)-1-[4-[[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]amino]piperidin-1-yl]propan-1-one
SMILESCOc1ccc2cc(C(C)C(=O)N3CCC(Nc4ccc(-c5cc(C)cc(Nc6cc(C(F)(F)F)ccn6)n5)cn4)CC3)ccc2c1
InChIInChI=1S/C36H35F3N6O2/c1-22-16-31(43-34(17-22)44-33-20-28(10-13-40-33)36(37,38)39)27-7-9-32(41-21-27)42-29-11-14-45(15-12-29)35(46)23(2)24-4-5-26-19-30(47-3)8-6-25(26)18-24/h4-10,13,16-21,23,29H,11-12,14-15H2,1-3H3,(H,41,42)(H,40,43,44)
InChIKeyXSPXYOCXPXAWLN-UHFFFAOYSA-N
XLogP7.98
TPSA92.27 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500640.71
LogP ≤ 57.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 2-(6-methoxynaphthalen-2-yl)-1-[4-[[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]amino]piperidin-1-yl]propan-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-(6-methoxynaphthalen-2-yl)-1-[4-[[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]amino]piperidin-1-yl]propan-1-one?
The IUPAC name of 2-(6-methoxynaphthalen-2-yl)-1-[4-[[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]amino]piperidin-1-yl]propan-1-one (CID 119098980) is 2-(6-methoxynaphthalen-2-yl)-1-[4-[[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]amino]piperidin-1-yl]propan-1-one.
What is the SMILES notation for 2-(6-methoxynaphthalen-2-yl)-1-[4-[[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]amino]piperidin-1-yl]propan-1-one?
The canonical SMILES for 2-(6-methoxynaphthalen-2-yl)-1-[4-[[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]amino]piperidin-1-yl]propan-1-one is COc1ccc2cc(C(C)C(=O)N3CCC(Nc4ccc(-c5cc(C)cc(Nc6cc(C(F)(F)F)ccn6)n5)cn4)CC3)ccc2c1.
What is the InChIKey of 2-(6-methoxynaphthalen-2-yl)-1-[4-[[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]amino]piperidin-1-yl]propan-1-one?
The InChIKey is XSPXYOCXPXAWLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H35F3N6O2/c1-22-16-31(43-34(17-22)44-33-20-28(10-13-40-33)36(37,38)39)27-7-9-32(41-21-27)42-29-11-14-45(15-12-29)35(46)23(2)24-4-5-26-19-30(47-3)8-6-25(26)18-24/h4-10,13,16-21,23,29H,11-12,14-15H2,1-3H3,(H,41,42)(H,40,43,44).
What are the key properties of 2-(6-methoxynaphthalen-2-yl)-1-[4-[[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]amino]piperidin-1-yl]propan-1-one?
2-(6-methoxynaphthalen-2-yl)-1-[4-[[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]amino]piperidin-1-yl]propan-1-one has a molecular weight of 640.71 g/mol, XLogP of 7.98, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-methoxynaphthalen-2-yl)-1-[4-[[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]amino]piperidin-1-yl]propan-1-one is sourced from PubChem (CID 119098980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).