N-[3,5-bis(trifluoromethyl)phenyl]-4-(6-piperidin-1-ylpyrimidin-4-yl)piperazine-1-carboxamide

C22H24F6N6O — CID 122343039

IUPACN-[3,5-bis(trifluoromethyl)phenyl]-4-(6-piperidin-1-ylpyrimidin-4-yl)piperazine-1-carboxamide
SMILESO=C(Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1)N1CCN(c2cc(N3CCCCC3)ncn2)CC1
InChIInChI=1S/C22H24F6N6O/c23-21(24,25)15-10-16(22(26,27)28)12-17(11-15)31-20(35)34-8-6-33(7-9-34)19-13-18(29-14-30-19)32-4-2-1-3-5-32/h10-14H,1-9H2,(H,31,35)
InChIKeyKLNXLINORQGLRO-UHFFFAOYSA-N
MW502.46 g/mol
LogP4.86
Rot. Bonds3

About N-[3,5-bis(trifluoromethyl)phenyl]-4-(6-piperidin-1-ylpyrimidin-4-yl)piperazine-1-carboxamide

N-[3,5-bis(trifluoromethyl)phenyl]-4-(6-piperidin-1-ylpyrimidin-4-yl)piperazine-1-carboxamide (PubChem CID 122343039) 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-(6-piperidin-1-ylpyrimidin-4-yl)piperazine-1-carboxamide.

Molecular Properties

Compound NameN-[3,5-bis(trifluoromethyl)phenyl]-4-(6-piperidin-1-ylpyrimidin-4-yl)piperazine-1-carboxamide
PubChem CID122343039
Molecular FormulaC22H24F6N6O
Molecular Weight502.46 g/mol
Exact Mass502.19
IUPAC NameN-[3,5-bis(trifluoromethyl)phenyl]-4-(6-piperidin-1-ylpyrimidin-4-yl)piperazine-1-carboxamide
SMILESO=C(Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1)N1CCN(c2cc(N3CCCCC3)ncn2)CC1
InChIInChI=1S/C22H24F6N6O/c23-21(24,25)15-10-16(22(26,27)28)12-17(11-15)31-20(35)34-8-6-33(7-9-34)19-13-18(29-14-30-19)32-4-2-1-3-5-32/h10-14H,1-9H2,(H,31,35)
InChIKeyKLNXLINORQGLRO-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-[3,5-bis(trifluoromethyl)phenyl]-4-(2-piperidin-1-ylpyrimidin-4-yl)piperazine-1-carboxamide
CID 122344066
N-[4-chloro-3-(trifluoromethyl)phenyl]-4-(6-pyrrolidin-1-ylpyrimidin-4-yl)piperazine-1-carboxamide
CID 56919783
N-[3,5-bis(trifluoromethyl)phenyl]-4-(cyclohexanecarbonyl)piperazine-1-carboxamide
CID 3772310
N-(3-chloro-4-methylphenyl)-4-(6-piperidin-1-ylpyrimidin-4-yl)piperazine-1-carboxamide
CID 56921239
N-[3,5-bis(trifluoromethyl)phenyl]-4-[6-[4-(2-hydroxyethyl)piperazin-1-yl]pyridazin-3-yl]piperazine-1-carboxamide
CID 122336625
3-(pyrrolidine-1-carbonylamino)-5-(trifluoromethyl)benzoic acid
CID 61235682
1-[[3,5-bis(trifluoromethyl)phenyl]carbamoyl]pyrrolidine-3-carboxylic acid
CID 122073677
N-[3,5-bis(trifluoromethyl)phenyl]-4-[6-(dimethylamino)-2-methylpyrimidin-4-yl]piperazine-1-carboxamide
CID 122340217
N-[3,5-bis(trifluoromethyl)phenyl]-4-[5-(dimethylamino)pyridazin-3-yl]piperazine-1-carboxamide
CID 122342618
N-[3,5-bis(trifluoromethyl)phenyl]-4-(4-chloro-1,2,5-thiadiazol-3-yl)piperazine-1-carboxamide
CID 59013796
N-[3,5-bis(trifluoromethyl)phenyl]-4-[6-(pyridin-2-ylamino)pyridazin-3-yl]piperazine-1-carboxamide
CID 122347323
N-[3,5-bis(trifluoromethyl)phenyl]-4-(3-pyridin-4-ylpyrazin-2-yl)piperazine-1-carboxamide
CID 88901819

Frequently Asked Questions

What is the IUPAC name of N-[3,5-bis(trifluoromethyl)phenyl]-4-(6-piperidin-1-ylpyrimidin-4-yl)piperazine-1-carboxamide?
The IUPAC name of N-[3,5-bis(trifluoromethyl)phenyl]-4-(6-piperidin-1-ylpyrimidin-4-yl)piperazine-1-carboxamide (CID 122343039) is N-[3,5-bis(trifluoromethyl)phenyl]-4-(6-piperidin-1-ylpyrimidin-4-yl)piperazine-1-carboxamide.
What is the SMILES notation for N-[3,5-bis(trifluoromethyl)phenyl]-4-(6-piperidin-1-ylpyrimidin-4-yl)piperazine-1-carboxamide?
The canonical SMILES for N-[3,5-bis(trifluoromethyl)phenyl]-4-(6-piperidin-1-ylpyrimidin-4-yl)piperazine-1-carboxamide is O=C(Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1)N1CCN(c2cc(N3CCCCC3)ncn2)CC1.
What is the InChIKey of N-[3,5-bis(trifluoromethyl)phenyl]-4-(6-piperidin-1-ylpyrimidin-4-yl)piperazine-1-carboxamide?
The InChIKey is KLNXLINORQGLRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24F6N6O/c23-21(24,25)15-10-16(22(26,27)28)12-17(11-15)31-20(35)34-8-6-33(7-9-34)19-13-18(29-14-30-19)32-4-2-1-3-5-32/h10-14H,1-9H2,(H,31,35).
What are the key properties of N-[3,5-bis(trifluoromethyl)phenyl]-4-(6-piperidin-1-ylpyrimidin-4-yl)piperazine-1-carboxamide?
N-[3,5-bis(trifluoromethyl)phenyl]-4-(6-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-(6-piperidin-1-ylpyrimidin-4-yl)piperazine-1-carboxamide is sourced from PubChem (CID 122343039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).