2-[4-(6-acetamidopyrimidin-4-yl)oxyphenyl]acetic acid;2-[4-(6-acetamidopyrimidin-4-yl)oxyphenyl]-N-[2-(trifluoromethyl)phenyl]acetamide

C35H30F3N7O7 — CID 155191238

IUPAC2-[4-(6-acetamidopyrimidin-4-yl)oxyphenyl]acetic acid;2-[4-(6-acetamidopyrimidin-4-yl)oxyphenyl]-N-[2-(trifluoromethyl)phenyl]acetamide
SMILESCC(=O)Nc1cc(Oc2ccc(CC(=O)Nc3ccccc3C(F)(F)F)cc2)ncn1.CC(=O)Nc1cc(Oc2ccc(CC(=O)O)cc2)ncn1
InChIInChI=1S/C21H17F3N4O3.C14H13N3O4/c1-13(29)27-18-11-20(26-12-25-18)31-15-8-6-14(7-9-15)10-19(30)28-17-5-3-2-4-16(17)21(22,23)24;1-9(18)17-12-7-13(16-8-15-12)21-11-4-2-10(3-5-11)6-14(19)20/h2-9,11-12H,10H2,1H3,(H,28,30)(H,25,26,27,29);2-5,7-8H,6H2,1H3,(H,19,20)(H,15,16,17,18)
InChIKeyWRFIWXKCWMGTFT-UHFFFAOYSA-N
MW717.66 g/mol
LogP6.28
Rot. Bonds11

About 2-[4-(6-acetamidopyrimidin-4-yl)oxyphenyl]acetic acid;2-[4-(6-acetamidopyrimidin-4-yl)oxyphenyl]-N-[2-(trifluoromethyl)phenyl]acetamide

2-[4-(6-acetamidopyrimidin-4-yl)oxyphenyl]acetic acid;2-[4-(6-acetamidopyrimidin-4-yl)oxyphenyl]-N-[2-(trifluoromethyl)phenyl]acetamide (PubChem CID 155191238) has the molecular formula C35H30F3N7O7 and a molecular weight of 717.66 g/mol. Its IUPAC name is 2-[4-(6-acetamidopyrimidin-4-yl)oxyphenyl]acetic acid;2-[4-(6-acetamidopyrimidin-4-yl)oxyphenyl]-N-[2-(trifluoromethyl)phenyl]acetamide.

Molecular Properties

Compound Name2-[4-(6-acetamidopyrimidin-4-yl)oxyphenyl]acetic acid;2-[4-(6-acetamidopyrimidin-4-yl)oxyphenyl]-N-[2-(trifluoromethyl)phenyl]acetamide
PubChem CID155191238
Molecular FormulaC35H30F3N7O7
Molecular Weight717.66 g/mol
Exact Mass717.22
IUPAC Name2-[4-(6-acetamidopyrimidin-4-yl)oxyphenyl]acetic acid;2-[4-(6-acetamidopyrimidin-4-yl)oxyphenyl]-N-[2-(trifluoromethyl)phenyl]acetamide
SMILESCC(=O)Nc1cc(Oc2ccc(CC(=O)Nc3ccccc3C(F)(F)F)cc2)ncn1.CC(=O)Nc1cc(Oc2ccc(CC(=O)O)cc2)ncn1
InChIInChI=1S/C21H17F3N4O3.C14H13N3O4/c1-13(29)27-18-11-20(26-12-25-18)31-15-8-6-14(7-9-15)10-19(30)28-17-5-3-2-4-16(17)21(22,23)24;1-9(18)17-12-7-13(16-8-15-12)21-11-4-2-10(3-5-11)6-14(19)20/h2-9,11-12H,10H2,1H3,(H,28,30)(H,25,26,27,29);2-5,7-8H,6H2,1H3,(H,19,20)(H,15,16,17,18)
InChIKeyWRFIWXKCWMGTFT-UHFFFAOYSA-N
XLogP6.28
TPSA194.62 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500717.66
LogP ≤ 56.28
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(6-acetamidopyrimidin-4-yl)oxyphenyl]acetic acid;2-[4-(6-acetamidopyrimidin-4-yl)oxyphenyl]-N-[2-(trifluoromethyl)phenyl]acetamide?
The IUPAC name of 2-[4-(6-acetamidopyrimidin-4-yl)oxyphenyl]acetic acid;2-[4-(6-acetamidopyrimidin-4-yl)oxyphenyl]-N-[2-(trifluoromethyl)phenyl]acetamide (CID 155191238) is 2-[4-(6-acetamidopyrimidin-4-yl)oxyphenyl]acetic acid;2-[4-(6-acetamidopyrimidin-4-yl)oxyphenyl]-N-[2-(trifluoromethyl)phenyl]acetamide.
What is the SMILES notation for 2-[4-(6-acetamidopyrimidin-4-yl)oxyphenyl]acetic acid;2-[4-(6-acetamidopyrimidin-4-yl)oxyphenyl]-N-[2-(trifluoromethyl)phenyl]acetamide?
The canonical SMILES for 2-[4-(6-acetamidopyrimidin-4-yl)oxyphenyl]acetic acid;2-[4-(6-acetamidopyrimidin-4-yl)oxyphenyl]-N-[2-(trifluoromethyl)phenyl]acetamide is CC(=O)Nc1cc(Oc2ccc(CC(=O)Nc3ccccc3C(F)(F)F)cc2)ncn1.CC(=O)Nc1cc(Oc2ccc(CC(=O)O)cc2)ncn1.
What is the InChIKey of 2-[4-(6-acetamidopyrimidin-4-yl)oxyphenyl]acetic acid;2-[4-(6-acetamidopyrimidin-4-yl)oxyphenyl]-N-[2-(trifluoromethyl)phenyl]acetamide?
The InChIKey is WRFIWXKCWMGTFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17F3N4O3.C14H13N3O4/c1-13(29)27-18-11-20(26-12-25-18)31-15-8-6-14(7-9-15)10-19(30)28-17-5-3-2-4-16(17)21(22,23)24;1-9(18)17-12-7-13(16-8-15-12)21-11-4-2-10(3-5-11)6-14(19)20/h2-9,11-12H,10H2,1H3,(H,28,30)(H,25,26,27,29);2-5,7-8H,6H2,1H3,(H,19,20)(H,15,16,17,18).
What are the key properties of 2-[4-(6-acetamidopyrimidin-4-yl)oxyphenyl]acetic acid;2-[4-(6-acetamidopyrimidin-4-yl)oxyphenyl]-N-[2-(trifluoromethyl)phenyl]acetamide?
2-[4-(6-acetamidopyrimidin-4-yl)oxyphenyl]acetic acid;2-[4-(6-acetamidopyrimidin-4-yl)oxyphenyl]-N-[2-(trifluoromethyl)phenyl]acetamide has a molecular weight of 717.66 g/mol, XLogP of 6.28, 11 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(6-acetamidopyrimidin-4-yl)oxyphenyl]acetic acid;2-[4-(6-acetamidopyrimidin-4-yl)oxyphenyl]-N-[2-(trifluoromethyl)phenyl]acetamide is sourced from PubChem (CID 155191238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).