N-[3,5-bis(trifluoromethyl)phenyl]-4-(2-piperidin-1-ylpyrimidin-4-yl)piperazine-1-carboxamide

C22H24F6N6O — CID 122344066

IUPACN-[3,5-bis(trifluoromethyl)phenyl]-4-(2-piperidin-1-ylpyrimidin-4-yl)piperazine-1-carboxamide
SMILESO=C(Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1)N1CCN(c2ccnc(N3CCCCC3)n2)CC1
InChIInChI=1S/C22H24F6N6O/c23-21(24,25)15-12-16(22(26,27)28)14-17(13-15)30-20(35)34-10-8-32(9-11-34)18-4-5-29-19(31-18)33-6-2-1-3-7-33/h4-5,12-14H,1-3,6-11H2,(H,30,35)
InChIKeyNCAJQNFHBDOUKD-UHFFFAOYSA-N
MW502.46 g/mol
LogP4.86
Rot. Bonds3

About N-[3,5-bis(trifluoromethyl)phenyl]-4-(2-piperidin-1-ylpyrimidin-4-yl)piperazine-1-carboxamide

N-[3,5-bis(trifluoromethyl)phenyl]-4-(2-piperidin-1-ylpyrimidin-4-yl)piperazine-1-carboxamide (PubChem CID 122344066) has the molecular formula C22H24F6N6O and a molecular weight of 502.46 g/mol. Its IUPAC name is N-[3,5-bis(trifluoromethyl)phenyl]-4-(2-piperidin-1-ylpyrimidin-4-yl)piperazine-1-carboxamide.

Molecular Properties

Compound NameN-[3,5-bis(trifluoromethyl)phenyl]-4-(2-piperidin-1-ylpyrimidin-4-yl)piperazine-1-carboxamide
PubChem CID122344066
Molecular FormulaC22H24F6N6O
Molecular Weight502.46 g/mol
Exact Mass502.19
IUPAC NameN-[3,5-bis(trifluoromethyl)phenyl]-4-(2-piperidin-1-ylpyrimidin-4-yl)piperazine-1-carboxamide
SMILESO=C(Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1)N1CCN(c2ccnc(N3CCCCC3)n2)CC1
InChIInChI=1S/C22H24F6N6O/c23-21(24,25)15-12-16(22(26,27)28)14-17(13-15)30-20(35)34-10-8-32(9-11-34)18-4-5-29-19(31-18)33-6-2-1-3-7-33/h4-5,12-14H,1-3,6-11H2,(H,30,35)
InChIKeyNCAJQNFHBDOUKD-UHFFFAOYSA-N
XLogP4.86
TPSA64.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.46
LogP ≤ 54.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-phenyl-4-(2-piperidin-1-ylpyrimidin-4-yl)piperazine-1-carboxamide
CID 56921957
N-[3,5-bis(trifluoromethyl)phenyl]-4-(6-piperidin-1-ylpyrimidin-4-yl)piperazine-1-carboxamide
CID 122343039
4-(2-piperidin-1-ylpyrimidin-4-yl)-N-[4-(trifluoromethoxy)phenyl]piperazine-1-carboxamide
CID 122344063
N-(3-fluorophenyl)-4-(2-pyrrolidin-1-ylpyrimidin-4-yl)piperazine-1-carboxamide
CID 56923346
N-(4-methylphenyl)-4-(2-pyrrolidin-1-ylpyrimidin-4-yl)piperazine-1-carboxamide
CID 56921370
N-(2-fluorophenyl)-4-(2-pyrrolidin-1-ylpyrimidin-4-yl)piperazine-1-carboxamide
CID 56920931
4-(6-methyl-2-pyrrolidin-1-ylpyrimidin-4-yl)-N-[3-(trifluoromethyl)phenyl]piperazine-1-carboxamide
CID 50944722
N-(2,4-dimethylphenyl)-4-(2-pyrrolidin-1-ylpyrimidin-4-yl)piperazine-1-carboxamide
CID 56921853
4-(2-pyrrolidin-1-ylpyrimidin-4-yl)-N-thiophen-2-ylpiperazine-1-carboxamide
CID 122343979
1-(4-pyrrolidin-1-ylpyrimidin-2-yl)azepane
CID 112883879
3-(pyrrolidine-1-carbonylamino)-5-(trifluoromethyl)benzoic acid
CID 61235682
N-[3,5-bis(trifluoromethyl)phenyl]-4-(cyclohexanecarbonyl)piperazine-1-carboxamide
CID 3772310

Frequently Asked Questions

What is the IUPAC name of N-[3,5-bis(trifluoromethyl)phenyl]-4-(2-piperidin-1-ylpyrimidin-4-yl)piperazine-1-carboxamide?
The IUPAC name of N-[3,5-bis(trifluoromethyl)phenyl]-4-(2-piperidin-1-ylpyrimidin-4-yl)piperazine-1-carboxamide (CID 122344066) is N-[3,5-bis(trifluoromethyl)phenyl]-4-(2-piperidin-1-ylpyrimidin-4-yl)piperazine-1-carboxamide.
What is the SMILES notation for N-[3,5-bis(trifluoromethyl)phenyl]-4-(2-piperidin-1-ylpyrimidin-4-yl)piperazine-1-carboxamide?
The canonical SMILES for N-[3,5-bis(trifluoromethyl)phenyl]-4-(2-piperidin-1-ylpyrimidin-4-yl)piperazine-1-carboxamide is O=C(Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1)N1CCN(c2ccnc(N3CCCCC3)n2)CC1.
What is the InChIKey of N-[3,5-bis(trifluoromethyl)phenyl]-4-(2-piperidin-1-ylpyrimidin-4-yl)piperazine-1-carboxamide?
The InChIKey is NCAJQNFHBDOUKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24F6N6O/c23-21(24,25)15-12-16(22(26,27)28)14-17(13-15)30-20(35)34-10-8-32(9-11-34)18-4-5-29-19(31-18)33-6-2-1-3-7-33/h4-5,12-14H,1-3,6-11H2,(H,30,35).
What are the key properties of N-[3,5-bis(trifluoromethyl)phenyl]-4-(2-piperidin-1-ylpyrimidin-4-yl)piperazine-1-carboxamide?
N-[3,5-bis(trifluoromethyl)phenyl]-4-(2-piperidin-1-ylpyrimidin-4-yl)piperazine-1-carboxamide has a molecular weight of 502.46 g/mol, XLogP of 4.86, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3,5-bis(trifluoromethyl)phenyl]-4-(2-piperidin-1-ylpyrimidin-4-yl)piperazine-1-carboxamide is sourced from PubChem (CID 122344066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).