6-[(3-oxopiperazin-1-yl)methyl]-2-[4-[4-(trifluoromethyl)phenoxy]phenyl]pyrimidine-4-carboxamide

C23H20F3N5O3 — CID 118166472

IUPAC6-[(3-oxopiperazin-1-yl)methyl]-2-[4-[4-(trifluoromethyl)phenoxy]phenyl]pyrimidine-4-carboxamide
SMILESNC(=O)c1cc(CN2CCNC(=O)C2)nc(-c2ccc(Oc3ccc(C(F)(F)F)cc3)cc2)n1
InChIInChI=1S/C23H20F3N5O3/c24-23(25,26)15-3-7-18(8-4-15)34-17-5-1-14(2-6-17)22-29-16(11-19(30-22)21(27)33)12-31-10-9-28-20(32)13-31/h1-8,11H,9-10,12-13H2,(H2,27,33)(H,28,32)
InChIKeyBGUNVIWWBZPINA-UHFFFAOYSA-N
MW471.44 g/mol
LogP2.99
Rot. Bonds6

About 6-[(3-oxopiperazin-1-yl)methyl]-2-[4-[4-(trifluoromethyl)phenoxy]phenyl]pyrimidine-4-carboxamide

6-[(3-oxopiperazin-1-yl)methyl]-2-[4-[4-(trifluoromethyl)phenoxy]phenyl]pyrimidine-4-carboxamide (PubChem CID 118166472) has the molecular formula C23H20F3N5O3 and a molecular weight of 471.44 g/mol. Its IUPAC name is 6-[(3-oxopiperazin-1-yl)methyl]-2-[4-[4-(trifluoromethyl)phenoxy]phenyl]pyrimidine-4-carboxamide.

Molecular Properties

Compound Name6-[(3-oxopiperazin-1-yl)methyl]-2-[4-[4-(trifluoromethyl)phenoxy]phenyl]pyrimidine-4-carboxamide
PubChem CID118166472
Molecular FormulaC23H20F3N5O3
Molecular Weight471.44 g/mol
Exact Mass471.15
IUPAC Name6-[(3-oxopiperazin-1-yl)methyl]-2-[4-[4-(trifluoromethyl)phenoxy]phenyl]pyrimidine-4-carboxamide
SMILESNC(=O)c1cc(CN2CCNC(=O)C2)nc(-c2ccc(Oc3ccc(C(F)(F)F)cc3)cc2)n1
InChIInChI=1S/C23H20F3N5O3/c24-23(25,26)15-3-7-18(8-4-15)34-17-5-1-14(2-6-17)22-29-16(11-19(30-22)21(27)33)12-31-10-9-28-20(32)13-31/h1-8,11H,9-10,12-13H2,(H2,27,33)(H,28,32)
InChIKeyBGUNVIWWBZPINA-UHFFFAOYSA-N
XLogP2.99
TPSA110.44 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.44
LogP ≤ 52.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-[(3-oxopiperazin-1-yl)methyl]-2-[4-[4-(trifluoromethyl)phenoxy]phenyl]pyrimidine-4-carboxamide?
The IUPAC name of 6-[(3-oxopiperazin-1-yl)methyl]-2-[4-[4-(trifluoromethyl)phenoxy]phenyl]pyrimidine-4-carboxamide (CID 118166472) is 6-[(3-oxopiperazin-1-yl)methyl]-2-[4-[4-(trifluoromethyl)phenoxy]phenyl]pyrimidine-4-carboxamide.
What is the SMILES notation for 6-[(3-oxopiperazin-1-yl)methyl]-2-[4-[4-(trifluoromethyl)phenoxy]phenyl]pyrimidine-4-carboxamide?
The canonical SMILES for 6-[(3-oxopiperazin-1-yl)methyl]-2-[4-[4-(trifluoromethyl)phenoxy]phenyl]pyrimidine-4-carboxamide is NC(=O)c1cc(CN2CCNC(=O)C2)nc(-c2ccc(Oc3ccc(C(F)(F)F)cc3)cc2)n1.
What is the InChIKey of 6-[(3-oxopiperazin-1-yl)methyl]-2-[4-[4-(trifluoromethyl)phenoxy]phenyl]pyrimidine-4-carboxamide?
The InChIKey is BGUNVIWWBZPINA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20F3N5O3/c24-23(25,26)15-3-7-18(8-4-15)34-17-5-1-14(2-6-17)22-29-16(11-19(30-22)21(27)33)12-31-10-9-28-20(32)13-31/h1-8,11H,9-10,12-13H2,(H2,27,33)(H,28,32).
What are the key properties of 6-[(3-oxopiperazin-1-yl)methyl]-2-[4-[4-(trifluoromethyl)phenoxy]phenyl]pyrimidine-4-carboxamide?
6-[(3-oxopiperazin-1-yl)methyl]-2-[4-[4-(trifluoromethyl)phenoxy]phenyl]pyrimidine-4-carboxamide has a molecular weight of 471.44 g/mol, XLogP of 2.99, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(3-oxopiperazin-1-yl)methyl]-2-[4-[4-(trifluoromethyl)phenoxy]phenyl]pyrimidine-4-carboxamide is sourced from PubChem (CID 118166472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).