N-[[6-(4-methoxyphenyl)pyrimidin-4-yl]methyl]-3,5-bis(trifluoromethyl)benzamide

C21H15F6N3O2 — CID 122262463

IUPACN-[[6-(4-methoxyphenyl)pyrimidin-4-yl]methyl]-3,5-bis(trifluoromethyl)benzamide
SMILESCOc1ccc(-c2cc(CNC(=O)c3cc(C(F)(F)F)cc(C(F)(F)F)c3)ncn2)cc1
InChIInChI=1S/C21H15F6N3O2/c1-32-17-4-2-12(3-5-17)18-9-16(29-11-30-18)10-28-19(31)13-6-14(20(22,23)24)8-15(7-13)21(25,26)27/h2-9,11H,10H2,1H3,(H,28,31)
InChIKeyGUPYQAHABNFNKQ-UHFFFAOYSA-N
MW455.36 g/mol
LogP5.12
Rot. Bonds5

About N-[[6-(4-methoxyphenyl)pyrimidin-4-yl]methyl]-3,5-bis(trifluoromethyl)benzamide

N-[[6-(4-methoxyphenyl)pyrimidin-4-yl]methyl]-3,5-bis(trifluoromethyl)benzamide (PubChem CID 122262463) has the molecular formula C21H15F6N3O2 and a molecular weight of 455.36 g/mol. Its IUPAC name is N-[[6-(4-methoxyphenyl)pyrimidin-4-yl]methyl]-3,5-bis(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[[6-(4-methoxyphenyl)pyrimidin-4-yl]methyl]-3,5-bis(trifluoromethyl)benzamide
PubChem CID122262463
Molecular FormulaC21H15F6N3O2
Molecular Weight455.36 g/mol
Exact Mass455.11
IUPAC NameN-[[6-(4-methoxyphenyl)pyrimidin-4-yl]methyl]-3,5-bis(trifluoromethyl)benzamide
SMILESCOc1ccc(-c2cc(CNC(=O)c3cc(C(F)(F)F)cc(C(F)(F)F)c3)ncn2)cc1
InChIInChI=1S/C21H15F6N3O2/c1-32-17-4-2-12(3-5-17)18-9-16(29-11-30-18)10-28-19(31)13-6-14(20(22,23)24)8-15(7-13)21(25,26)27/h2-9,11H,10H2,1H3,(H,28,31)
InChIKeyGUPYQAHABNFNKQ-UHFFFAOYSA-N
XLogP5.12
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.36
LogP ≤ 55.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[[6-(4-methoxyphenyl)pyrimidin-4-yl]methyl]-6-(trifluoromethyl)pyridine-3-carboxamide
CID 122262550
N-[[6-(4-methoxyphenyl)pyrimidin-4-yl]methyl]-3,5-dimethylbenzamide
CID 122262330
4-chloro-N-[[6-(4-methoxyphenyl)pyrimidin-4-yl]methyl]benzamide
CID 122262337
3,4-diethoxy-N-[[6-(4-methoxyphenyl)pyrimidin-4-yl]methyl]benzamide
CID 122262265
N-[[6-(4-methoxyphenyl)pyrimidin-4-yl]methyl]propanamide
CID 122262240
N-[[6-(4-methoxyphenyl)pyrimidin-4-yl]methyl]-4-pyrrol-1-ylbenzamide
CID 122262407
N-[(6-methylpyrimidin-4-yl)methyl]-3,5-bis(trifluoromethyl)benzamide
CID 122263448
2-(4-fluorophenyl)-N-[[6-(4-methoxyphenyl)pyrimidin-4-yl]methyl]acetamide
CID 122262243
N-[[6-(4-methoxyphenyl)pyrimidin-4-yl]methyl]-3-nitrobenzamide
CID 122262274
2,5-dichloro-N-[[6-(4-methoxyphenyl)pyrimidin-4-yl]methyl]benzamide
CID 122262271
N-[[6-(4-methoxyphenyl)pyrimidin-4-yl]methyl]-3-methyl-4-nitrobenzamide
CID 122262490
N-[[6-(4-methoxyphenyl)pyrimidin-4-yl]methyl]-4-methyl-3-nitrobenzamide
CID 122262254

Frequently Asked Questions

What is the IUPAC name of N-[[6-(4-methoxyphenyl)pyrimidin-4-yl]methyl]-3,5-bis(trifluoromethyl)benzamide?
The IUPAC name of N-[[6-(4-methoxyphenyl)pyrimidin-4-yl]methyl]-3,5-bis(trifluoromethyl)benzamide (CID 122262463) is N-[[6-(4-methoxyphenyl)pyrimidin-4-yl]methyl]-3,5-bis(trifluoromethyl)benzamide.
What is the SMILES notation for N-[[6-(4-methoxyphenyl)pyrimidin-4-yl]methyl]-3,5-bis(trifluoromethyl)benzamide?
The canonical SMILES for N-[[6-(4-methoxyphenyl)pyrimidin-4-yl]methyl]-3,5-bis(trifluoromethyl)benzamide is COc1ccc(-c2cc(CNC(=O)c3cc(C(F)(F)F)cc(C(F)(F)F)c3)ncn2)cc1.
What is the InChIKey of N-[[6-(4-methoxyphenyl)pyrimidin-4-yl]methyl]-3,5-bis(trifluoromethyl)benzamide?
The InChIKey is GUPYQAHABNFNKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15F6N3O2/c1-32-17-4-2-12(3-5-17)18-9-16(29-11-30-18)10-28-19(31)13-6-14(20(22,23)24)8-15(7-13)21(25,26)27/h2-9,11H,10H2,1H3,(H,28,31).
What are the key properties of N-[[6-(4-methoxyphenyl)pyrimidin-4-yl]methyl]-3,5-bis(trifluoromethyl)benzamide?
N-[[6-(4-methoxyphenyl)pyrimidin-4-yl]methyl]-3,5-bis(trifluoromethyl)benzamide has a molecular weight of 455.36 g/mol, XLogP of 5.12, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[6-(4-methoxyphenyl)pyrimidin-4-yl]methyl]-3,5-bis(trifluoromethyl)benzamide is sourced from PubChem (CID 122262463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).