N-[3,5-bis(trifluoromethyl)phenyl]-2-(4-methoxyphenyl)-4-methylpyrimidine-5-carboxamide

C21H15F6N3O2 — CID 100801872

IUPACN-[3,5-bis(trifluoromethyl)phenyl]-2-(4-methoxyphenyl)-4-methylpyrimidine-5-carboxamide
SMILESCOc1ccc(-c2ncc(C(=O)Nc3cc(C(F)(F)F)cc(C(F)(F)F)c3)c(C)n2)cc1
InChIInChI=1S/C21H15F6N3O2/c1-11-17(10-28-18(29-11)12-3-5-16(32-2)6-4-12)19(31)30-15-8-13(20(22,23)24)7-14(9-15)21(25,26)27/h3-10H,1-2H3,(H,30,31)
InChIKeyMHEJOPVLMLNYFH-UHFFFAOYSA-N
MW455.36 g/mol
LogP5.75
Rot. Bonds4

About N-[3,5-bis(trifluoromethyl)phenyl]-2-(4-methoxyphenyl)-4-methylpyrimidine-5-carboxamide

N-[3,5-bis(trifluoromethyl)phenyl]-2-(4-methoxyphenyl)-4-methylpyrimidine-5-carboxamide (PubChem CID 100801872) has the molecular formula C21H15F6N3O2 and a molecular weight of 455.36 g/mol. Its IUPAC name is N-[3,5-bis(trifluoromethyl)phenyl]-2-(4-methoxyphenyl)-4-methylpyrimidine-5-carboxamide.

Molecular Properties

Compound NameN-[3,5-bis(trifluoromethyl)phenyl]-2-(4-methoxyphenyl)-4-methylpyrimidine-5-carboxamide
PubChem CID100801872
Molecular FormulaC21H15F6N3O2
Molecular Weight455.36 g/mol
Exact Mass455.11
IUPAC NameN-[3,5-bis(trifluoromethyl)phenyl]-2-(4-methoxyphenyl)-4-methylpyrimidine-5-carboxamide
SMILESCOc1ccc(-c2ncc(C(=O)Nc3cc(C(F)(F)F)cc(C(F)(F)F)c3)c(C)n2)cc1
InChIInChI=1S/C21H15F6N3O2/c1-11-17(10-28-18(29-11)12-3-5-16(32-2)6-4-12)19(31)30-15-8-13(20(22,23)24)7-14(9-15)21(25,26)27/h3-10H,1-2H3,(H,30,31)
InChIKeyMHEJOPVLMLNYFH-UHFFFAOYSA-N
XLogP5.75
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.36
LogP ≤ 55.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[3,5-bis(trifluoromethyl)phenyl]-2-(4-methoxyphenyl)-4-methylpyrimidine-5-carboxamide?
The IUPAC name of N-[3,5-bis(trifluoromethyl)phenyl]-2-(4-methoxyphenyl)-4-methylpyrimidine-5-carboxamide (CID 100801872) is N-[3,5-bis(trifluoromethyl)phenyl]-2-(4-methoxyphenyl)-4-methylpyrimidine-5-carboxamide.
What is the SMILES notation for N-[3,5-bis(trifluoromethyl)phenyl]-2-(4-methoxyphenyl)-4-methylpyrimidine-5-carboxamide?
The canonical SMILES for N-[3,5-bis(trifluoromethyl)phenyl]-2-(4-methoxyphenyl)-4-methylpyrimidine-5-carboxamide is COc1ccc(-c2ncc(C(=O)Nc3cc(C(F)(F)F)cc(C(F)(F)F)c3)c(C)n2)cc1.
What is the InChIKey of N-[3,5-bis(trifluoromethyl)phenyl]-2-(4-methoxyphenyl)-4-methylpyrimidine-5-carboxamide?
The InChIKey is MHEJOPVLMLNYFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15F6N3O2/c1-11-17(10-28-18(29-11)12-3-5-16(32-2)6-4-12)19(31)30-15-8-13(20(22,23)24)7-14(9-15)21(25,26)27/h3-10H,1-2H3,(H,30,31).
What are the key properties of N-[3,5-bis(trifluoromethyl)phenyl]-2-(4-methoxyphenyl)-4-methylpyrimidine-5-carboxamide?
N-[3,5-bis(trifluoromethyl)phenyl]-2-(4-methoxyphenyl)-4-methylpyrimidine-5-carboxamide has a molecular weight of 455.36 g/mol, XLogP of 5.75, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3,5-bis(trifluoromethyl)phenyl]-2-(4-methoxyphenyl)-4-methylpyrimidine-5-carboxamide is sourced from PubChem (CID 100801872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).