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

C32H30F3N5O3 — CID 91168565

IUPAC6-(6-acetamidopyrimidin-4-yl)oxy-N-[4-[(1-ethylpiperidin-4-ylidene)methyl]-3-(trifluoromethyl)phenyl]naphthalene-1-carboxamide
SMILESCCN1CCC(=Cc2ccc(NC(=O)c3cccc4cc(Oc5cc(NC(C)=O)ncn5)ccc34)cc2C(F)(F)F)CC1
InChIInChI=1S/C32H30F3N5O3/c1-3-40-13-11-21(12-14-40)15-23-7-8-24(17-28(23)32(33,34)35)39-31(42)27-6-4-5-22-16-25(9-10-26(22)27)43-30-18-29(36-19-37-30)38-20(2)41/h4-10,15-19H,3,11-14H2,1-2H3,(H,39,42)(H,36,37,38,41)
InChIKeyYFLMFFSWABLZGN-UHFFFAOYSA-N
MW589.62 g/mol
LogP7.15
Rot. Bonds7

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

6-(6-acetamidopyrimidin-4-yl)oxy-N-[4-[(1-ethylpiperidin-4-ylidene)methyl]-3-(trifluoromethyl)phenyl]naphthalene-1-carboxamide (PubChem CID 91168565) has the molecular formula C32H30F3N5O3 and a molecular weight of 589.62 g/mol. Its IUPAC name is 6-(6-acetamidopyrimidin-4-yl)oxy-N-[4-[(1-ethylpiperidin-4-ylidene)methyl]-3-(trifluoromethyl)phenyl]naphthalene-1-carboxamide.

Molecular Properties

Compound Name6-(6-acetamidopyrimidin-4-yl)oxy-N-[4-[(1-ethylpiperidin-4-ylidene)methyl]-3-(trifluoromethyl)phenyl]naphthalene-1-carboxamide
PubChem CID91168565
Molecular FormulaC32H30F3N5O3
Molecular Weight589.62 g/mol
Exact Mass589.23
IUPAC Name6-(6-acetamidopyrimidin-4-yl)oxy-N-[4-[(1-ethylpiperidin-4-ylidene)methyl]-3-(trifluoromethyl)phenyl]naphthalene-1-carboxamide
SMILESCCN1CCC(=Cc2ccc(NC(=O)c3cccc4cc(Oc5cc(NC(C)=O)ncn5)ccc34)cc2C(F)(F)F)CC1
InChIInChI=1S/C32H30F3N5O3/c1-3-40-13-11-21(12-14-40)15-23-7-8-24(17-28(23)32(33,34)35)39-31(42)27-6-4-5-22-16-25(9-10-26(22)27)43-30-18-29(36-19-37-30)38-20(2)41/h4-10,15-19H,3,11-14H2,1-2H3,(H,39,42)(H,36,37,38,41)
InChIKeyYFLMFFSWABLZGN-UHFFFAOYSA-N
XLogP7.15
TPSA96.45 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500589.62
LogP ≤ 57.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

Bfh-772
CID 24756034
2-(Methylamino)pyrimidine 56
CID 23646934
Risimtinib
CID 145351764
4-methyl-3-(2-(methylamino)quinazolin-6-yl)-N-(2-(1-methylpiperidin-4-yloxy)-5-(trifluoromethyl)phenyl)benzamide
CID 16086104
Benzamide,3-(1-amino-1-methylethyl)-N-[(2R)-1,2,3,4-tetrahydro-7-[(5,6,7,8-tetrahydro-7-oxo-1,8-naphthyridin-4-yl)oxy]-2-naphthalenyl]-5-(trifluoromethyl)-
CID 50992247
N-methyl-6-[[2-[[4-(4-methylpiperazin-1-yl)benzoyl]amino]-4-pyridinyl]oxy]naphthalene-1-carboxamide
CID 145351804
(2s)-N-[3-(2-Aminopropan-2-Yl)-5-(Trifluoromethyl)phenyl]-7-[(7-Oxo-5,6,7,8-Tetrahydro-1,8-Naphthyridin-4-Yl)oxy]-1,2,3,4-Tetrahydronaphthalene-2-Carboxamide
CID 50937465
6-((6-acetamidopyrimidin-4-yl)oxy)-N-(4-((4-methylpiperazin-1-yl)methyl)-3-(trifluoromethyl)phenyl)-1-naphthamide
CID 67406169
Nvp-baw2881
CID 16004702
N-(4-chlorophenyl)-6-[2-(methylamino)pyrimidin-4-yl]oxynaphthalene-1-carboxamide
CID 24822266
N-(4-chlorophenyl)-6-(pyrimidin-4-yloxy)-1-naphthamide
CID 24824044
N-(4-chlorophenyl)-6-(6-(methylamino)pyrimidin-4-yloxy)-1-naphthamide
CID 24824045

Frequently Asked Questions

What is the IUPAC name of 6-(6-acetamidopyrimidin-4-yl)oxy-N-[4-[(1-ethylpiperidin-4-ylidene)methyl]-3-(trifluoromethyl)phenyl]naphthalene-1-carboxamide?
The IUPAC name of 6-(6-acetamidopyrimidin-4-yl)oxy-N-[4-[(1-ethylpiperidin-4-ylidene)methyl]-3-(trifluoromethyl)phenyl]naphthalene-1-carboxamide (CID 91168565) is 6-(6-acetamidopyrimidin-4-yl)oxy-N-[4-[(1-ethylpiperidin-4-ylidene)methyl]-3-(trifluoromethyl)phenyl]naphthalene-1-carboxamide.
What is the SMILES notation for 6-(6-acetamidopyrimidin-4-yl)oxy-N-[4-[(1-ethylpiperidin-4-ylidene)methyl]-3-(trifluoromethyl)phenyl]naphthalene-1-carboxamide?
The canonical SMILES for 6-(6-acetamidopyrimidin-4-yl)oxy-N-[4-[(1-ethylpiperidin-4-ylidene)methyl]-3-(trifluoromethyl)phenyl]naphthalene-1-carboxamide is CCN1CCC(=Cc2ccc(NC(=O)c3cccc4cc(Oc5cc(NC(C)=O)ncn5)ccc34)cc2C(F)(F)F)CC1.
What is the InChIKey of 6-(6-acetamidopyrimidin-4-yl)oxy-N-[4-[(1-ethylpiperidin-4-ylidene)methyl]-3-(trifluoromethyl)phenyl]naphthalene-1-carboxamide?
The InChIKey is YFLMFFSWABLZGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H30F3N5O3/c1-3-40-13-11-21(12-14-40)15-23-7-8-24(17-28(23)32(33,34)35)39-31(42)27-6-4-5-22-16-25(9-10-26(22)27)43-30-18-29(36-19-37-30)38-20(2)41/h4-10,15-19H,3,11-14H2,1-2H3,(H,39,42)(H,36,37,38,41).
What are the key properties of 6-(6-acetamidopyrimidin-4-yl)oxy-N-[4-[(1-ethylpiperidin-4-ylidene)methyl]-3-(trifluoromethyl)phenyl]naphthalene-1-carboxamide?
6-(6-acetamidopyrimidin-4-yl)oxy-N-[4-[(1-ethylpiperidin-4-ylidene)methyl]-3-(trifluoromethyl)phenyl]naphthalene-1-carboxamide has a molecular weight of 589.62 g/mol, XLogP of 7.15, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(6-acetamidopyrimidin-4-yl)oxy-N-[4-[(1-ethylpiperidin-4-ylidene)methyl]-3-(trifluoromethyl)phenyl]naphthalene-1-carboxamide is sourced from PubChem (CID 91168565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).