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

C35H31F3N6O3 — CID 23652645

IUPAC6-(6-acetamidopyrimidin-4-yl)oxy-N-[4-(4-benzylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]naphthalene-1-carboxamide
SMILESCC(=O)Nc1cc(Oc2ccc3c(C(=O)Nc4ccc(N5CCN(Cc6ccccc6)CC5)c(C(F)(F)F)c4)cccc3c2)ncn1
InChIInChI=1S/C35H31F3N6O3/c1-23(45)41-32-20-33(40-22-39-32)47-27-11-12-28-25(18-27)8-5-9-29(28)34(46)42-26-10-13-31(30(19-26)35(36,37)38)44-16-14-43(15-17-44)21-24-6-3-2-4-7-24/h2-13,18-20,22H,14-17,21H2,1H3,(H,42,46)(H,39,40,41,45)
InChIKeyXMWKQXIOYWKEFN-UHFFFAOYSA-N
MW640.67 g/mol
LogP6.97
Rot. Bonds8

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

6-(6-acetamidopyrimidin-4-yl)oxy-N-[4-(4-benzylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]naphthalene-1-carboxamide (PubChem CID 23652645) has the molecular formula C35H31F3N6O3 and a molecular weight of 640.67 g/mol. Its IUPAC name is 6-(6-acetamidopyrimidin-4-yl)oxy-N-[4-(4-benzylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]naphthalene-1-carboxamide.

Molecular Properties

Compound Name6-(6-acetamidopyrimidin-4-yl)oxy-N-[4-(4-benzylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]naphthalene-1-carboxamide
PubChem CID23652645
Molecular FormulaC35H31F3N6O3
Molecular Weight640.67 g/mol
Exact Mass640.24
IUPAC Name6-(6-acetamidopyrimidin-4-yl)oxy-N-[4-(4-benzylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]naphthalene-1-carboxamide
SMILESCC(=O)Nc1cc(Oc2ccc3c(C(=O)Nc4ccc(N5CCN(Cc6ccccc6)CC5)c(C(F)(F)F)c4)cccc3c2)ncn1
InChIInChI=1S/C35H31F3N6O3/c1-23(45)41-32-20-33(40-22-39-32)47-27-11-12-28-25(18-27)8-5-9-29(28)34(46)42-26-10-13-31(30(19-26)35(36,37)38)44-16-14-43(15-17-44)21-24-6-3-2-4-7-24/h2-13,18-20,22H,14-17,21H2,1H3,(H,42,46)(H,39,40,41,45)
InChIKeyXMWKQXIOYWKEFN-UHFFFAOYSA-N
XLogP6.97
TPSA99.69 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500640.67
LogP ≤ 56.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

6-(6-acetamidopyrimidin-4-yl)oxy-N-[4-[(4-cyclopropylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]naphthalene-1-carboxamide
CID 23653137
6-(6-aminopyrimidin-4-yl)oxy-N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]naphthalene-1-carboxamide
CID 90947528
5-(6-acetamidopyrimidin-4-yl)oxy-N-[4-[3-(dimethylamino)pyrrolidin-1-yl]-3-(trifluoromethyl)phenyl]indole-1-carboxamide
CID 151856666
N-(3-methoxyphenyl)-6-[6-(methylamino)pyrimidin-4-yl]oxynaphthalene-1-carboxamide
CID 59813351
6-(2-aminopyrimidin-4-yl)oxy-N-[4-methyl-3-(trifluoromethyl)phenyl]naphthalene-1-carboxamide
CID 67406449
6-(6-aminopyrimidin-4-yl)oxy-N-[2-methyl-4-piperazin-1-yl-3-(trifluoromethyl)phenyl]naphthalene-1-carboxamide
CID 90894187
N-(4-tert-butylphenyl)-6-[6-(hydroxymethyl)pyrimidin-4-yl]oxynaphthalene-1-carboxamide
CID 23653203
6-[6-(hydroxymethyl)pyrimidin-4-yl]oxy-N-[3-(trifluoromethoxy)phenyl]naphthalene-1-carboxamide
CID 23653451
N-(3-cyclopropylphenyl)-6-[6-(methoxymethyl)pyrimidin-4-yl]oxynaphthalene-1-carboxamide
CID 23652495
N-[3-(3-benzyl-2-methylimidazol-4-yl)-5-(trifluoromethyl)phenyl]-6-[[2-(cyclopropanecarbonylamino)-4-pyridinyl]oxy]naphthalene-1-carboxamide
CID 59314441
5-(6-acetamidopyrimidin-4-yl)oxy-N-[4-(diethylaminomethyl)-3-(trifluoromethyl)phenyl]-2,3-dihydroindole-1-carboxamide
CID 59596340
5-(6-acetamidopyrimidin-4-yl)oxy-N-[4-(2-hydroxypropylamino)-3-(trifluoromethyl)phenyl]-2,3-dihydroindole-1-carboxamide
CID 59596386

Frequently Asked Questions

What is the IUPAC name of 6-(6-acetamidopyrimidin-4-yl)oxy-N-[4-(4-benzylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]naphthalene-1-carboxamide?
The IUPAC name of 6-(6-acetamidopyrimidin-4-yl)oxy-N-[4-(4-benzylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]naphthalene-1-carboxamide (CID 23652645) is 6-(6-acetamidopyrimidin-4-yl)oxy-N-[4-(4-benzylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]naphthalene-1-carboxamide.
What is the SMILES notation for 6-(6-acetamidopyrimidin-4-yl)oxy-N-[4-(4-benzylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]naphthalene-1-carboxamide?
The canonical SMILES for 6-(6-acetamidopyrimidin-4-yl)oxy-N-[4-(4-benzylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]naphthalene-1-carboxamide is CC(=O)Nc1cc(Oc2ccc3c(C(=O)Nc4ccc(N5CCN(Cc6ccccc6)CC5)c(C(F)(F)F)c4)cccc3c2)ncn1.
What is the InChIKey of 6-(6-acetamidopyrimidin-4-yl)oxy-N-[4-(4-benzylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]naphthalene-1-carboxamide?
The InChIKey is XMWKQXIOYWKEFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H31F3N6O3/c1-23(45)41-32-20-33(40-22-39-32)47-27-11-12-28-25(18-27)8-5-9-29(28)34(46)42-26-10-13-31(30(19-26)35(36,37)38)44-16-14-43(15-17-44)21-24-6-3-2-4-7-24/h2-13,18-20,22H,14-17,21H2,1H3,(H,42,46)(H,39,40,41,45).
What are the key properties of 6-(6-acetamidopyrimidin-4-yl)oxy-N-[4-(4-benzylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]naphthalene-1-carboxamide?
6-(6-acetamidopyrimidin-4-yl)oxy-N-[4-(4-benzylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]naphthalene-1-carboxamide has a molecular weight of 640.67 g/mol, XLogP of 6.97, 8 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-(4-benzylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]naphthalene-1-carboxamide is sourced from PubChem (CID 23652645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).