4-(2-piperidin-1-ylpyrimidin-4-yl)-N-[4-(trifluoromethoxy)phenyl]piperazine-1-carboxamide

C21H25F3N6O2 — CID 122344063

IUPAC4-(2-piperidin-1-ylpyrimidin-4-yl)-N-[4-(trifluoromethoxy)phenyl]piperazine-1-carboxamide
SMILESO=C(Nc1ccc(OC(F)(F)F)cc1)N1CCN(c2ccnc(N3CCCCC3)n2)CC1
InChIInChI=1S/C21H25F3N6O2/c22-21(23,24)32-17-6-4-16(5-7-17)26-20(31)30-14-12-28(13-15-30)18-8-9-25-19(27-18)29-10-2-1-3-11-29/h4-9H,1-3,10-15H2,(H,26,31)
InChIKeyLDQVTZBNPKNIKV-UHFFFAOYSA-N
MW450.47 g/mol
LogP3.72
Rot. Bonds4

About 4-(2-piperidin-1-ylpyrimidin-4-yl)-N-[4-(trifluoromethoxy)phenyl]piperazine-1-carboxamide

4-(2-piperidin-1-ylpyrimidin-4-yl)-N-[4-(trifluoromethoxy)phenyl]piperazine-1-carboxamide (PubChem CID 122344063) has the molecular formula C21H25F3N6O2 and a molecular weight of 450.47 g/mol. Its IUPAC name is 4-(2-piperidin-1-ylpyrimidin-4-yl)-N-[4-(trifluoromethoxy)phenyl]piperazine-1-carboxamide.

Molecular Properties

Compound Name4-(2-piperidin-1-ylpyrimidin-4-yl)-N-[4-(trifluoromethoxy)phenyl]piperazine-1-carboxamide
PubChem CID122344063
Molecular FormulaC21H25F3N6O2
Molecular Weight450.47 g/mol
Exact Mass450.20
IUPAC Name4-(2-piperidin-1-ylpyrimidin-4-yl)-N-[4-(trifluoromethoxy)phenyl]piperazine-1-carboxamide
SMILESO=C(Nc1ccc(OC(F)(F)F)cc1)N1CCN(c2ccnc(N3CCCCC3)n2)CC1
InChIInChI=1S/C21H25F3N6O2/c22-21(23,24)32-17-6-4-16(5-7-17)26-20(31)30-14-12-28(13-15-30)18-8-9-25-19(27-18)29-10-2-1-3-11-29/h4-9H,1-3,10-15H2,(H,26,31)
InChIKeyLDQVTZBNPKNIKV-UHFFFAOYSA-N
XLogP3.72
TPSA73.83 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.47
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-phenyl-4-(2-piperidin-1-ylpyrimidin-4-yl)piperazine-1-carboxamide
CID 56921957
N-(4-methylphenyl)-4-(2-pyrrolidin-1-ylpyrimidin-4-yl)piperazine-1-carboxamide
CID 56921370
N-[3,5-bis(trifluoromethyl)phenyl]-4-(2-piperidin-1-ylpyrimidin-4-yl)piperazine-1-carboxamide
CID 122344066
N-[4-(trifluoromethoxy)phenyl]pyrrolidine-1-carboxamide
CID 47193651
N-(3-fluorophenyl)-4-(2-pyrrolidin-1-ylpyrimidin-4-yl)piperazine-1-carboxamide
CID 56923346
4-(2-pyrrolidin-1-ylpyrimidin-4-yl)-N-thiophen-2-ylpiperazine-1-carboxamide
CID 122343979
N-(2-fluorophenyl)-4-(2-pyrrolidin-1-ylpyrimidin-4-yl)piperazine-1-carboxamide
CID 56920931
4-(4-methoxyphenyl)-N-[4-(trifluoromethoxy)phenyl]piperazine-1-carboxamide
CID 3867518
4-(5-nitro-2-pyridinyl)-N-[4-(trifluoromethoxy)phenyl]piperazine-1-carboxamide
CID 2795845
4-[6-(dimethylamino)-2-methylpyrimidin-4-yl]-N-[4-(trifluoromethoxy)phenyl]piperazine-1-carboxamide
CID 122340214
4-[2-methyl-6-(pyridin-2-ylamino)pyrimidin-4-yl]-N-[4-(trifluoromethoxy)phenyl]piperazine-1-carboxamide
CID 122349864
N-(2,4-dimethylphenyl)-4-(2-pyrrolidin-1-ylpyrimidin-4-yl)piperazine-1-carboxamide
CID 56921853

Frequently Asked Questions

What is the IUPAC name of 4-(2-piperidin-1-ylpyrimidin-4-yl)-N-[4-(trifluoromethoxy)phenyl]piperazine-1-carboxamide?
The IUPAC name of 4-(2-piperidin-1-ylpyrimidin-4-yl)-N-[4-(trifluoromethoxy)phenyl]piperazine-1-carboxamide (CID 122344063) is 4-(2-piperidin-1-ylpyrimidin-4-yl)-N-[4-(trifluoromethoxy)phenyl]piperazine-1-carboxamide.
What is the SMILES notation for 4-(2-piperidin-1-ylpyrimidin-4-yl)-N-[4-(trifluoromethoxy)phenyl]piperazine-1-carboxamide?
The canonical SMILES for 4-(2-piperidin-1-ylpyrimidin-4-yl)-N-[4-(trifluoromethoxy)phenyl]piperazine-1-carboxamide is O=C(Nc1ccc(OC(F)(F)F)cc1)N1CCN(c2ccnc(N3CCCCC3)n2)CC1.
What is the InChIKey of 4-(2-piperidin-1-ylpyrimidin-4-yl)-N-[4-(trifluoromethoxy)phenyl]piperazine-1-carboxamide?
The InChIKey is LDQVTZBNPKNIKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25F3N6O2/c22-21(23,24)32-17-6-4-16(5-7-17)26-20(31)30-14-12-28(13-15-30)18-8-9-25-19(27-18)29-10-2-1-3-11-29/h4-9H,1-3,10-15H2,(H,26,31).
What are the key properties of 4-(2-piperidin-1-ylpyrimidin-4-yl)-N-[4-(trifluoromethoxy)phenyl]piperazine-1-carboxamide?
4-(2-piperidin-1-ylpyrimidin-4-yl)-N-[4-(trifluoromethoxy)phenyl]piperazine-1-carboxamide has a molecular weight of 450.47 g/mol, XLogP of 3.72, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-piperidin-1-ylpyrimidin-4-yl)-N-[4-(trifluoromethoxy)phenyl]piperazine-1-carboxamide is sourced from PubChem (CID 122344063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).