6-(6-acetamidopyrimidin-4-yl)oxy-N-[4-[(4-propan-2-ylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]naphthalene-1-carboxamide

C32H33F3N6O3 — CID 67405731

IUPAC6-(6-acetamidopyrimidin-4-yl)oxy-N-[4-[(4-propan-2-ylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]naphthalene-1-carboxamide
SMILESCC(=O)Nc1cc(Oc2ccc3c(C(=O)Nc4ccc(CN5CCN(C(C)C)CC5)c(C(F)(F)F)c4)cccc3c2)ncn1
InChIInChI=1S/C32H33F3N6O3/c1-20(2)41-13-11-40(12-14-41)18-23-7-8-24(16-28(23)32(33,34)35)39-31(43)27-6-4-5-22-15-25(9-10-26(22)27)44-30-17-29(36-19-37-30)38-21(3)42/h4-10,15-17,19-20H,11-14,18H2,1-3H3,(H,39,43)(H,36,37,38,42)
InChIKeyVLZUUIPXPCMYBS-UHFFFAOYSA-N
MW606.65 g/mol
LogP6.18
Rot. Bonds8

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

6-(6-acetamidopyrimidin-4-yl)oxy-N-[4-[(4-propan-2-ylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]naphthalene-1-carboxamide (PubChem CID 67405731) has the molecular formula C32H33F3N6O3 and a molecular weight of 606.65 g/mol. Its IUPAC name is 6-(6-acetamidopyrimidin-4-yl)oxy-N-[4-[(4-propan-2-ylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]naphthalene-1-carboxamide.

Molecular Properties

Compound Name6-(6-acetamidopyrimidin-4-yl)oxy-N-[4-[(4-propan-2-ylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]naphthalene-1-carboxamide
PubChem CID67405731
Molecular FormulaC32H33F3N6O3
Molecular Weight606.65 g/mol
Exact Mass606.26
IUPAC Name6-(6-acetamidopyrimidin-4-yl)oxy-N-[4-[(4-propan-2-ylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]naphthalene-1-carboxamide
SMILESCC(=O)Nc1cc(Oc2ccc3c(C(=O)Nc4ccc(CN5CCN(C(C)C)CC5)c(C(F)(F)F)c4)cccc3c2)ncn1
InChIInChI=1S/C32H33F3N6O3/c1-20(2)41-13-11-40(12-14-41)18-23-7-8-24(16-28(23)32(33,34)35)39-31(43)27-6-4-5-22-15-25(9-10-26(22)27)44-30-17-29(36-19-37-30)38-21(3)42/h4-10,15-17,19-20H,11-14,18H2,1-3H3,(H,39,43)(H,36,37,38,42)
InChIKeyVLZUUIPXPCMYBS-UHFFFAOYSA-N
XLogP6.18
TPSA99.69 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500606.65
LogP ≤ 56.18
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-[(4-propan-2-ylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]naphthalene-1-carboxamide?
The IUPAC name of 6-(6-acetamidopyrimidin-4-yl)oxy-N-[4-[(4-propan-2-ylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]naphthalene-1-carboxamide (CID 67405731) is 6-(6-acetamidopyrimidin-4-yl)oxy-N-[4-[(4-propan-2-ylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]naphthalene-1-carboxamide.
What is the SMILES notation for 6-(6-acetamidopyrimidin-4-yl)oxy-N-[4-[(4-propan-2-ylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]naphthalene-1-carboxamide?
The canonical SMILES for 6-(6-acetamidopyrimidin-4-yl)oxy-N-[4-[(4-propan-2-ylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]naphthalene-1-carboxamide is CC(=O)Nc1cc(Oc2ccc3c(C(=O)Nc4ccc(CN5CCN(C(C)C)CC5)c(C(F)(F)F)c4)cccc3c2)ncn1.
What is the InChIKey of 6-(6-acetamidopyrimidin-4-yl)oxy-N-[4-[(4-propan-2-ylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]naphthalene-1-carboxamide?
The InChIKey is VLZUUIPXPCMYBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H33F3N6O3/c1-20(2)41-13-11-40(12-14-41)18-23-7-8-24(16-28(23)32(33,34)35)39-31(43)27-6-4-5-22-15-25(9-10-26(22)27)44-30-17-29(36-19-37-30)38-21(3)42/h4-10,15-17,19-20H,11-14,18H2,1-3H3,(H,39,43)(H,36,37,38,42).
What are the key properties of 6-(6-acetamidopyrimidin-4-yl)oxy-N-[4-[(4-propan-2-ylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]naphthalene-1-carboxamide?
6-(6-acetamidopyrimidin-4-yl)oxy-N-[4-[(4-propan-2-ylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]naphthalene-1-carboxamide has a molecular weight of 606.65 g/mol, XLogP of 6.18, 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-propan-2-ylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]naphthalene-1-carboxamide is sourced from PubChem (CID 67405731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).