N-(3-methylbutyl)-2-piperazin-1-yl-4-(trifluoromethyl)pyrimidine-5-carboxamide

C15H22F3N5O — CID 67174367

IUPACN-(3-methylbutyl)-2-piperazin-1-yl-4-(trifluoromethyl)pyrimidine-5-carboxamide
SMILESCC(C)CCNC(=O)c1cnc(N2CCNCC2)nc1C(F)(F)F
InChIInChI=1S/C15H22F3N5O/c1-10(2)3-4-20-13(24)11-9-21-14(22-12(11)15(16,17)18)23-7-5-19-6-8-23/h9-10,19H,3-8H2,1-2H3,(H,20,24)
InChIKeyXMAQGRFOWSWJOW-UHFFFAOYSA-N
MW345.37 g/mol
LogP1.68
Rot. Bonds5

About N-(3-methylbutyl)-2-piperazin-1-yl-4-(trifluoromethyl)pyrimidine-5-carboxamide

N-(3-methylbutyl)-2-piperazin-1-yl-4-(trifluoromethyl)pyrimidine-5-carboxamide (PubChem CID 67174367) has the molecular formula C15H22F3N5O and a molecular weight of 345.37 g/mol. Its IUPAC name is N-(3-methylbutyl)-2-piperazin-1-yl-4-(trifluoromethyl)pyrimidine-5-carboxamide.

Molecular Properties

Compound NameN-(3-methylbutyl)-2-piperazin-1-yl-4-(trifluoromethyl)pyrimidine-5-carboxamide
PubChem CID67174367
Molecular FormulaC15H22F3N5O
Molecular Weight345.37 g/mol
Exact Mass345.18
IUPAC NameN-(3-methylbutyl)-2-piperazin-1-yl-4-(trifluoromethyl)pyrimidine-5-carboxamide
SMILESCC(C)CCNC(=O)c1cnc(N2CCNCC2)nc1C(F)(F)F
InChIInChI=1S/C15H22F3N5O/c1-10(2)3-4-20-13(24)11-9-21-14(22-12(11)15(16,17)18)23-7-5-19-6-8-23/h9-10,19H,3-8H2,1-2H3,(H,20,24)
InChIKeyXMAQGRFOWSWJOW-UHFFFAOYSA-N
XLogP1.68
TPSA70.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.37
LogP ≤ 51.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(3-methylbutyl)-2-piperazin-1-yl-4-(trifluoromethyl)pyrimidine-5-carboxamide?
The IUPAC name of N-(3-methylbutyl)-2-piperazin-1-yl-4-(trifluoromethyl)pyrimidine-5-carboxamide (CID 67174367) is N-(3-methylbutyl)-2-piperazin-1-yl-4-(trifluoromethyl)pyrimidine-5-carboxamide.
What is the SMILES notation for N-(3-methylbutyl)-2-piperazin-1-yl-4-(trifluoromethyl)pyrimidine-5-carboxamide?
The canonical SMILES for N-(3-methylbutyl)-2-piperazin-1-yl-4-(trifluoromethyl)pyrimidine-5-carboxamide is CC(C)CCNC(=O)c1cnc(N2CCNCC2)nc1C(F)(F)F.
What is the InChIKey of N-(3-methylbutyl)-2-piperazin-1-yl-4-(trifluoromethyl)pyrimidine-5-carboxamide?
The InChIKey is XMAQGRFOWSWJOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22F3N5O/c1-10(2)3-4-20-13(24)11-9-21-14(22-12(11)15(16,17)18)23-7-5-19-6-8-23/h9-10,19H,3-8H2,1-2H3,(H,20,24).
What are the key properties of N-(3-methylbutyl)-2-piperazin-1-yl-4-(trifluoromethyl)pyrimidine-5-carboxamide?
N-(3-methylbutyl)-2-piperazin-1-yl-4-(trifluoromethyl)pyrimidine-5-carboxamide has a molecular weight of 345.37 g/mol, XLogP of 1.68, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-methylbutyl)-2-piperazin-1-yl-4-(trifluoromethyl)pyrimidine-5-carboxamide is sourced from PubChem (CID 67174367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).