6-(2-carbamoyl-4-methylpiperazin-1-yl)-2-[4-[4-(trifluoromethyl)phenoxy]phenyl]pyrimidine-4-carboxamide

C24H23F3N6O3 — CID 71283456

IUPAC6-(2-carbamoyl-4-methylpiperazin-1-yl)-2-[4-[4-(trifluoromethyl)phenoxy]phenyl]pyrimidine-4-carboxamide
SMILESCN1CCN(c2cc(C(N)=O)nc(-c3ccc(Oc4ccc(C(F)(F)F)cc4)cc3)n2)C(C(N)=O)C1
InChIInChI=1S/C24H23F3N6O3/c1-32-10-11-33(19(13-32)22(29)35)20-12-18(21(28)34)30-23(31-20)14-2-6-16(7-3-14)36-17-8-4-15(5-9-17)24(25,26)27/h2-9,12,19H,10-11,13H2,1H3,(H2,28,34)(H2,29,35)
InChIKeyBNFDFNFQQXEZIR-UHFFFAOYSA-N
MW500.48 g/mol
LogP2.66
Rot. Bonds6

About 6-(2-carbamoyl-4-methylpiperazin-1-yl)-2-[4-[4-(trifluoromethyl)phenoxy]phenyl]pyrimidine-4-carboxamide

6-(2-carbamoyl-4-methylpiperazin-1-yl)-2-[4-[4-(trifluoromethyl)phenoxy]phenyl]pyrimidine-4-carboxamide (PubChem CID 71283456) has the molecular formula C24H23F3N6O3 and a molecular weight of 500.48 g/mol. Its IUPAC name is 6-(2-carbamoyl-4-methylpiperazin-1-yl)-2-[4-[4-(trifluoromethyl)phenoxy]phenyl]pyrimidine-4-carboxamide.

Molecular Properties

Compound Name6-(2-carbamoyl-4-methylpiperazin-1-yl)-2-[4-[4-(trifluoromethyl)phenoxy]phenyl]pyrimidine-4-carboxamide
PubChem CID71283456
Molecular FormulaC24H23F3N6O3
Molecular Weight500.48 g/mol
Exact Mass500.18
IUPAC Name6-(2-carbamoyl-4-methylpiperazin-1-yl)-2-[4-[4-(trifluoromethyl)phenoxy]phenyl]pyrimidine-4-carboxamide
SMILESCN1CCN(c2cc(C(N)=O)nc(-c3ccc(Oc4ccc(C(F)(F)F)cc4)cc3)n2)C(C(N)=O)C1
InChIInChI=1S/C24H23F3N6O3/c1-32-10-11-33(19(13-32)22(29)35)20-12-18(21(28)34)30-23(31-20)14-2-6-16(7-3-14)36-17-8-4-15(5-9-17)24(25,26)27/h2-9,12,19H,10-11,13H2,1H3,(H2,28,34)(H2,29,35)
InChIKeyBNFDFNFQQXEZIR-UHFFFAOYSA-N
XLogP2.66
TPSA127.67 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.48
LogP ≤ 52.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-(2-carbamoyl-4-methylpiperazin-1-yl)-2-[4-[4-(trifluoromethyl)phenoxy]phenyl]pyrimidine-4-carboxamide?
The IUPAC name of 6-(2-carbamoyl-4-methylpiperazin-1-yl)-2-[4-[4-(trifluoromethyl)phenoxy]phenyl]pyrimidine-4-carboxamide (CID 71283456) is 6-(2-carbamoyl-4-methylpiperazin-1-yl)-2-[4-[4-(trifluoromethyl)phenoxy]phenyl]pyrimidine-4-carboxamide.
What is the SMILES notation for 6-(2-carbamoyl-4-methylpiperazin-1-yl)-2-[4-[4-(trifluoromethyl)phenoxy]phenyl]pyrimidine-4-carboxamide?
The canonical SMILES for 6-(2-carbamoyl-4-methylpiperazin-1-yl)-2-[4-[4-(trifluoromethyl)phenoxy]phenyl]pyrimidine-4-carboxamide is CN1CCN(c2cc(C(N)=O)nc(-c3ccc(Oc4ccc(C(F)(F)F)cc4)cc3)n2)C(C(N)=O)C1.
What is the InChIKey of 6-(2-carbamoyl-4-methylpiperazin-1-yl)-2-[4-[4-(trifluoromethyl)phenoxy]phenyl]pyrimidine-4-carboxamide?
The InChIKey is BNFDFNFQQXEZIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23F3N6O3/c1-32-10-11-33(19(13-32)22(29)35)20-12-18(21(28)34)30-23(31-20)14-2-6-16(7-3-14)36-17-8-4-15(5-9-17)24(25,26)27/h2-9,12,19H,10-11,13H2,1H3,(H2,28,34)(H2,29,35).
What are the key properties of 6-(2-carbamoyl-4-methylpiperazin-1-yl)-2-[4-[4-(trifluoromethyl)phenoxy]phenyl]pyrimidine-4-carboxamide?
6-(2-carbamoyl-4-methylpiperazin-1-yl)-2-[4-[4-(trifluoromethyl)phenoxy]phenyl]pyrimidine-4-carboxamide has a molecular weight of 500.48 g/mol, XLogP of 2.66, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-carbamoyl-4-methylpiperazin-1-yl)-2-[4-[4-(trifluoromethyl)phenoxy]phenyl]pyrimidine-4-carboxamide is sourced from PubChem (CID 71283456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).