6-(6-acetamidopyrimidin-4-yl)oxy-N-[4-(piperazin-1-ylmethyl)-3-(trifluoromethyl)phenyl]naphthalene-1-carboxamide

C29H27F3N6O3 — CID 67405669

IUPAC6-(6-acetamidopyrimidin-4-yl)oxy-N-[4-(piperazin-1-ylmethyl)-3-(trifluoromethyl)phenyl]naphthalene-1-carboxamide
SMILESCC(=O)Nc1cc(Oc2ccc3c(C(=O)Nc4ccc(CN5CCNCC5)c(C(F)(F)F)c4)cccc3c2)ncn1
InChIInChI=1S/C29H27F3N6O3/c1-18(39)36-26-15-27(35-17-34-26)41-22-7-8-23-19(13-22)3-2-4-24(23)28(40)37-21-6-5-20(25(14-21)29(30,31)32)16-38-11-9-33-10-12-38/h2-8,13-15,17,33H,9-12,16H2,1H3,(H,37,40)(H,34,35,36,39)
InChIKeyTWFFJHRNKDBJDO-UHFFFAOYSA-N
MW564.57 g/mol
LogP5.06
Rot. Bonds7

About 6-(6-acetamidopyrimidin-4-yl)oxy-N-[4-(piperazin-1-ylmethyl)-3-(trifluoromethyl)phenyl]naphthalene-1-carboxamide

6-(6-acetamidopyrimidin-4-yl)oxy-N-[4-(piperazin-1-ylmethyl)-3-(trifluoromethyl)phenyl]naphthalene-1-carboxamide (PubChem CID 67405669) has the molecular formula C29H27F3N6O3 and a molecular weight of 564.57 g/mol. Its IUPAC name is 6-(6-acetamidopyrimidin-4-yl)oxy-N-[4-(piperazin-1-ylmethyl)-3-(trifluoromethyl)phenyl]naphthalene-1-carboxamide.

Molecular Properties

Compound Name6-(6-acetamidopyrimidin-4-yl)oxy-N-[4-(piperazin-1-ylmethyl)-3-(trifluoromethyl)phenyl]naphthalene-1-carboxamide
PubChem CID67405669
Molecular FormulaC29H27F3N6O3
Molecular Weight564.57 g/mol
Exact Mass564.21
IUPAC Name6-(6-acetamidopyrimidin-4-yl)oxy-N-[4-(piperazin-1-ylmethyl)-3-(trifluoromethyl)phenyl]naphthalene-1-carboxamide
SMILESCC(=O)Nc1cc(Oc2ccc3c(C(=O)Nc4ccc(CN5CCNCC5)c(C(F)(F)F)c4)cccc3c2)ncn1
InChIInChI=1S/C29H27F3N6O3/c1-18(39)36-26-15-27(35-17-34-26)41-22-7-8-23-19(13-22)3-2-4-24(23)28(40)37-21-6-5-20(25(14-21)29(30,31)32)16-38-11-9-33-10-12-38/h2-8,13-15,17,33H,9-12,16H2,1H3,(H,37,40)(H,34,35,36,39)
InChIKeyTWFFJHRNKDBJDO-UHFFFAOYSA-N
XLogP5.06
TPSA108.48 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.57
LogP ≤ 55.06
H-Bond Donors ≤ 53
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-(piperazin-1-ylmethyl)-3-(trifluoromethyl)phenyl]naphthalene-1-carboxamide?
The IUPAC name of 6-(6-acetamidopyrimidin-4-yl)oxy-N-[4-(piperazin-1-ylmethyl)-3-(trifluoromethyl)phenyl]naphthalene-1-carboxamide (CID 67405669) is 6-(6-acetamidopyrimidin-4-yl)oxy-N-[4-(piperazin-1-ylmethyl)-3-(trifluoromethyl)phenyl]naphthalene-1-carboxamide.
What is the SMILES notation for 6-(6-acetamidopyrimidin-4-yl)oxy-N-[4-(piperazin-1-ylmethyl)-3-(trifluoromethyl)phenyl]naphthalene-1-carboxamide?
The canonical SMILES for 6-(6-acetamidopyrimidin-4-yl)oxy-N-[4-(piperazin-1-ylmethyl)-3-(trifluoromethyl)phenyl]naphthalene-1-carboxamide is CC(=O)Nc1cc(Oc2ccc3c(C(=O)Nc4ccc(CN5CCNCC5)c(C(F)(F)F)c4)cccc3c2)ncn1.
What is the InChIKey of 6-(6-acetamidopyrimidin-4-yl)oxy-N-[4-(piperazin-1-ylmethyl)-3-(trifluoromethyl)phenyl]naphthalene-1-carboxamide?
The InChIKey is TWFFJHRNKDBJDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27F3N6O3/c1-18(39)36-26-15-27(35-17-34-26)41-22-7-8-23-19(13-22)3-2-4-24(23)28(40)37-21-6-5-20(25(14-21)29(30,31)32)16-38-11-9-33-10-12-38/h2-8,13-15,17,33H,9-12,16H2,1H3,(H,37,40)(H,34,35,36,39).
What are the key properties of 6-(6-acetamidopyrimidin-4-yl)oxy-N-[4-(piperazin-1-ylmethyl)-3-(trifluoromethyl)phenyl]naphthalene-1-carboxamide?
6-(6-acetamidopyrimidin-4-yl)oxy-N-[4-(piperazin-1-ylmethyl)-3-(trifluoromethyl)phenyl]naphthalene-1-carboxamide has a molecular weight of 564.57 g/mol, XLogP of 5.06, 7 rotatable bonds, 3 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-(piperazin-1-ylmethyl)-3-(trifluoromethyl)phenyl]naphthalene-1-carboxamide is sourced from PubChem (CID 67405669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).