6-(6-acetamidopyrimidin-4-yl)oxy-N-[4-[[(1,6-dimethylpiperidin-2-yl)methyl-methylamino]methyl]-3-(trifluoromethyl)phenyl]naphthalene-1-carboxamide

C34H37F3N6O3 — CID 71166729

IUPAC6-(6-acetamidopyrimidin-4-yl)oxy-N-[4-[[(1,6-dimethylpiperidin-2-yl)methyl-methylamino]methyl]-3-(trifluoromethyl)phenyl]naphthalene-1-carboxamide
SMILESCC(=O)Nc1cc(Oc2ccc3c(C(=O)Nc4ccc(CN(C)CC5CCCC(C)N5C)c(C(F)(F)F)c4)cccc3c2)ncn1
InChIInChI=1S/C34H37F3N6O3/c1-21-7-5-9-26(43(21)4)19-42(3)18-24-11-12-25(16-30(24)34(35,36)37)41-33(45)29-10-6-8-23-15-27(13-14-28(23)29)46-32-17-31(38-20-39-32)40-22(2)44/h6,8,10-17,20-21,26H,5,7,9,18-19H2,1-4H3,(H,41,45)(H,38,39,40,44)
InChIKeyPTYJGQBUYBXRRI-UHFFFAOYSA-N
MW634.70 g/mol
LogP6.96
Rot. Bonds9

About 6-(6-acetamidopyrimidin-4-yl)oxy-N-[4-[[(1,6-dimethylpiperidin-2-yl)methyl-methylamino]methyl]-3-(trifluoromethyl)phenyl]naphthalene-1-carboxamide

6-(6-acetamidopyrimidin-4-yl)oxy-N-[4-[[(1,6-dimethylpiperidin-2-yl)methyl-methylamino]methyl]-3-(trifluoromethyl)phenyl]naphthalene-1-carboxamide (PubChem CID 71166729) has the molecular formula C34H37F3N6O3 and a molecular weight of 634.70 g/mol. Its IUPAC name is 6-(6-acetamidopyrimidin-4-yl)oxy-N-[4-[[(1,6-dimethylpiperidin-2-yl)methyl-methylamino]methyl]-3-(trifluoromethyl)phenyl]naphthalene-1-carboxamide.

Molecular Properties

Compound Name6-(6-acetamidopyrimidin-4-yl)oxy-N-[4-[[(1,6-dimethylpiperidin-2-yl)methyl-methylamino]methyl]-3-(trifluoromethyl)phenyl]naphthalene-1-carboxamide
PubChem CID71166729
Molecular FormulaC34H37F3N6O3
Molecular Weight634.70 g/mol
Exact Mass634.29
IUPAC Name6-(6-acetamidopyrimidin-4-yl)oxy-N-[4-[[(1,6-dimethylpiperidin-2-yl)methyl-methylamino]methyl]-3-(trifluoromethyl)phenyl]naphthalene-1-carboxamide
SMILESCC(=O)Nc1cc(Oc2ccc3c(C(=O)Nc4ccc(CN(C)CC5CCCC(C)N5C)c(C(F)(F)F)c4)cccc3c2)ncn1
InChIInChI=1S/C34H37F3N6O3/c1-21-7-5-9-26(43(21)4)19-42(3)18-24-11-12-25(16-30(24)34(35,36)37)41-33(45)29-10-6-8-23-15-27(13-14-28(23)29)46-32-17-31(38-20-39-32)40-22(2)44/h6,8,10-17,20-21,26H,5,7,9,18-19H2,1-4H3,(H,41,45)(H,38,39,40,44)
InChIKeyPTYJGQBUYBXRRI-UHFFFAOYSA-N
XLogP6.96
TPSA99.69 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500634.70
LogP ≤ 56.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-(6-acetamidopyrimidin-4-yl)oxy-N-[4-[[(1,6-dimethylpiperidin-2-yl)methyl-methylamino]methyl]-3-(trifluoromethyl)phenyl]naphthalene-1-carboxamide?
The IUPAC name of 6-(6-acetamidopyrimidin-4-yl)oxy-N-[4-[[(1,6-dimethylpiperidin-2-yl)methyl-methylamino]methyl]-3-(trifluoromethyl)phenyl]naphthalene-1-carboxamide (CID 71166729) is 6-(6-acetamidopyrimidin-4-yl)oxy-N-[4-[[(1,6-dimethylpiperidin-2-yl)methyl-methylamino]methyl]-3-(trifluoromethyl)phenyl]naphthalene-1-carboxamide.
What is the SMILES notation for 6-(6-acetamidopyrimidin-4-yl)oxy-N-[4-[[(1,6-dimethylpiperidin-2-yl)methyl-methylamino]methyl]-3-(trifluoromethyl)phenyl]naphthalene-1-carboxamide?
The canonical SMILES for 6-(6-acetamidopyrimidin-4-yl)oxy-N-[4-[[(1,6-dimethylpiperidin-2-yl)methyl-methylamino]methyl]-3-(trifluoromethyl)phenyl]naphthalene-1-carboxamide is CC(=O)Nc1cc(Oc2ccc3c(C(=O)Nc4ccc(CN(C)CC5CCCC(C)N5C)c(C(F)(F)F)c4)cccc3c2)ncn1.
What is the InChIKey of 6-(6-acetamidopyrimidin-4-yl)oxy-N-[4-[[(1,6-dimethylpiperidin-2-yl)methyl-methylamino]methyl]-3-(trifluoromethyl)phenyl]naphthalene-1-carboxamide?
The InChIKey is PTYJGQBUYBXRRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H37F3N6O3/c1-21-7-5-9-26(43(21)4)19-42(3)18-24-11-12-25(16-30(24)34(35,36)37)41-33(45)29-10-6-8-23-15-27(13-14-28(23)29)46-32-17-31(38-20-39-32)40-22(2)44/h6,8,10-17,20-21,26H,5,7,9,18-19H2,1-4H3,(H,41,45)(H,38,39,40,44).
What are the key properties of 6-(6-acetamidopyrimidin-4-yl)oxy-N-[4-[[(1,6-dimethylpiperidin-2-yl)methyl-methylamino]methyl]-3-(trifluoromethyl)phenyl]naphthalene-1-carboxamide?
6-(6-acetamidopyrimidin-4-yl)oxy-N-[4-[[(1,6-dimethylpiperidin-2-yl)methyl-methylamino]methyl]-3-(trifluoromethyl)phenyl]naphthalene-1-carboxamide has a molecular weight of 634.70 g/mol, XLogP of 6.96, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(6-acetamidopyrimidin-4-yl)oxy-N-[4-[[(1,6-dimethylpiperidin-2-yl)methyl-methylamino]methyl]-3-(trifluoromethyl)phenyl]naphthalene-1-carboxamide is sourced from PubChem (CID 71166729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).