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

C29H27F3N6O3 — CID 23652572

IUPAC6-(6-acetamidopyrimidin-4-yl)oxy-N-[4-(3-aminopiperidin-1-yl)-3-(trifluoromethyl)phenyl]naphthalene-1-carboxamide
SMILESCC(=O)Nc1cc(Oc2ccc3c(C(=O)Nc4ccc(N5CCCC(N)C5)c(C(F)(F)F)c4)cccc3c2)ncn1
InChIInChI=1S/C29H27F3N6O3/c1-17(39)36-26-14-27(35-16-34-26)41-21-8-9-22-18(12-21)4-2-6-23(22)28(40)37-20-7-10-25(24(13-20)29(30,31)32)38-11-3-5-19(33)15-38/h2,4,6-10,12-14,16,19H,3,5,11,15,33H2,1H3,(H,37,40)(H,34,35,36,39)
InChIKeyZPXVABKWYWCMSV-UHFFFAOYSA-N
MW564.57 g/mol
LogP5.58
Rot. Bonds6

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

6-(6-acetamidopyrimidin-4-yl)oxy-N-[4-(3-aminopiperidin-1-yl)-3-(trifluoromethyl)phenyl]naphthalene-1-carboxamide (PubChem CID 23652572) 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-(3-aminopiperidin-1-yl)-3-(trifluoromethyl)phenyl]naphthalene-1-carboxamide.

Molecular Properties

Compound Name6-(6-acetamidopyrimidin-4-yl)oxy-N-[4-(3-aminopiperidin-1-yl)-3-(trifluoromethyl)phenyl]naphthalene-1-carboxamide
PubChem CID23652572
Molecular FormulaC29H27F3N6O3
Molecular Weight564.57 g/mol
Exact Mass564.21
IUPAC Name6-(6-acetamidopyrimidin-4-yl)oxy-N-[4-(3-aminopiperidin-1-yl)-3-(trifluoromethyl)phenyl]naphthalene-1-carboxamide
SMILESCC(=O)Nc1cc(Oc2ccc3c(C(=O)Nc4ccc(N5CCCC(N)C5)c(C(F)(F)F)c4)cccc3c2)ncn1
InChIInChI=1S/C29H27F3N6O3/c1-17(39)36-26-14-27(35-16-34-26)41-21-8-9-22-18(12-21)4-2-6-23(22)28(40)37-20-7-10-25(24(13-20)29(30,31)32)38-11-3-5-19(33)15-38/h2,4,6-10,12-14,16,19H,3,5,11,15,33H2,1H3,(H,37,40)(H,34,35,36,39)
InChIKeyZPXVABKWYWCMSV-UHFFFAOYSA-N
XLogP5.58
TPSA122.47 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.57
LogP ≤ 55.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-(6-acetamidopyrimidin-4-yl)oxy-N-[4-(3-aminopiperidin-1-yl)-3-(trifluoromethyl)phenyl]naphthalene-1-carboxamide?
The IUPAC name of 6-(6-acetamidopyrimidin-4-yl)oxy-N-[4-(3-aminopiperidin-1-yl)-3-(trifluoromethyl)phenyl]naphthalene-1-carboxamide (CID 23652572) is 6-(6-acetamidopyrimidin-4-yl)oxy-N-[4-(3-aminopiperidin-1-yl)-3-(trifluoromethyl)phenyl]naphthalene-1-carboxamide.
What is the SMILES notation for 6-(6-acetamidopyrimidin-4-yl)oxy-N-[4-(3-aminopiperidin-1-yl)-3-(trifluoromethyl)phenyl]naphthalene-1-carboxamide?
The canonical SMILES for 6-(6-acetamidopyrimidin-4-yl)oxy-N-[4-(3-aminopiperidin-1-yl)-3-(trifluoromethyl)phenyl]naphthalene-1-carboxamide is CC(=O)Nc1cc(Oc2ccc3c(C(=O)Nc4ccc(N5CCCC(N)C5)c(C(F)(F)F)c4)cccc3c2)ncn1.
What is the InChIKey of 6-(6-acetamidopyrimidin-4-yl)oxy-N-[4-(3-aminopiperidin-1-yl)-3-(trifluoromethyl)phenyl]naphthalene-1-carboxamide?
The InChIKey is ZPXVABKWYWCMSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27F3N6O3/c1-17(39)36-26-14-27(35-16-34-26)41-21-8-9-22-18(12-21)4-2-6-23(22)28(40)37-20-7-10-25(24(13-20)29(30,31)32)38-11-3-5-19(33)15-38/h2,4,6-10,12-14,16,19H,3,5,11,15,33H2,1H3,(H,37,40)(H,34,35,36,39).
What are the key properties of 6-(6-acetamidopyrimidin-4-yl)oxy-N-[4-(3-aminopiperidin-1-yl)-3-(trifluoromethyl)phenyl]naphthalene-1-carboxamide?
6-(6-acetamidopyrimidin-4-yl)oxy-N-[4-(3-aminopiperidin-1-yl)-3-(trifluoromethyl)phenyl]naphthalene-1-carboxamide has a molecular weight of 564.57 g/mol, XLogP of 5.58, 6 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-(3-aminopiperidin-1-yl)-3-(trifluoromethyl)phenyl]naphthalene-1-carboxamide is sourced from PubChem (CID 23652572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).