(2R)-N-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]-2-methyl-4-[3-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxamide;methane

C22H22F10N4O — CID 160959250

IUPAC(2R)-N-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]-2-methyl-4-[3-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxamide;methane
SMILESC.C[C@@H]1CN(c2ncccc2C(F)(F)F)CCN1C(=O)Nc1ccc(C(F)(C(F)(F)F)C(F)(F)F)cc1
InChIInChI=1S/C21H18F10N4O.CH4/c1-12-11-34(16-15(19(23,24)25)3-2-8-32-16)9-10-35(12)17(36)33-14-6-4-13(5-7-14)18(22,20(26,27)28)21(29,30)31;/h2-8,12H,9-11H2,1H3,(H,33,36);1H4/t12-;/m1./s1
InChIKeySWUMCIVCSHXMCV-UTONKHPSSA-N
MW548.43 g/mol
LogP6.77
Rot. Bonds3

About (2R)-N-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]-2-methyl-4-[3-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxamide;methane

(2R)-N-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]-2-methyl-4-[3-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxamide;methane (PubChem CID 160959250) has the molecular formula C22H22F10N4O and a molecular weight of 548.43 g/mol. Its IUPAC name is (2R)-N-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]-2-methyl-4-[3-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxamide;methane.

Molecular Properties

Compound Name(2R)-N-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]-2-methyl-4-[3-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxamide;methane
PubChem CID160959250
Molecular FormulaC22H22F10N4O
Molecular Weight548.43 g/mol
Exact Mass548.16
IUPAC Name(2R)-N-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]-2-methyl-4-[3-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxamide;methane
SMILESC.C[C@@H]1CN(c2ncccc2C(F)(F)F)CCN1C(=O)Nc1ccc(C(F)(C(F)(F)F)C(F)(F)F)cc1
InChIInChI=1S/C21H18F10N4O.CH4/c1-12-11-34(16-15(19(23,24)25)3-2-8-32-16)9-10-35(12)17(36)33-14-6-4-13(5-7-14)18(22,20(26,27)28)21(29,30)31;/h2-8,12H,9-11H2,1H3,(H,33,36);1H4/t12-;/m1./s1
InChIKeySWUMCIVCSHXMCV-UTONKHPSSA-N
XLogP6.77
TPSA48.47 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.43
LogP ≤ 56.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (2R)-N-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]-2-methyl-4-[3-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxamide;methane with MolForge

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Related Compounds

2-methyl-N-[4-(trifluoromethyl)phenyl]-4-[3-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxamide
CID 11430396
N-[4-(4-hydroxyoxan-4-yl)phenyl]-2-methyl-4-[3-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxamide
CID 22727570
(2R)-2-methyl-4-[3-(trifluoromethyl)-2-pyridinyl]-N-(3-trimethylsilylphenyl)piperazine-1-carboxamide
CID 51349069
[(2R)-2-methyl-4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-[4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]phenyl]methanone
CID 15987211
(2S)-N-(4-tert-butylphenyl)-4-[3-(dimethylamino)-2-pyridinyl]-2-methylpiperazine-1-carboxamide
CID 142660233
N-[4-(trifluoromethyl)phenyl]-4-[3-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxamide
CID 11430023
N-(6-chloro-1,3-benzothiazol-2-yl)-2-methyl-4-[3-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxamide
CID 85148067
(2R)-N-(6-butyl-1H-benzimidazol-2-yl)-2-methyl-4-[3-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxamide
CID 70343124
(1R,4R)-N-[4-(trifluoromethyl)phenyl]-5-[3-(trifluoromethyl)-2-pyridinyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxamide
CID 11464570
(2R)-4-(5-amino-3-fluoro-2-pyridinyl)-N-[3-fluoro-4-(trifluoromethyl)phenyl]-2-methylpiperazine-1-carboxamide
CID 59912798
3-methyl-N-[4-(trifluoromethyl)phenyl]-1-[3-(trifluoromethyl)-2-pyridinyl]-3,6-dihydro-2H-pyridine-4-carboxamide
CID 74434300
N-(4-butan-2-ylphenyl)-4-(3-chloro-2-pyridinyl)-2-methylpiperazine-1-carboxamide
CID 20720906

Frequently Asked Questions

What is the IUPAC name of (2R)-N-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]-2-methyl-4-[3-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxamide;methane?
The IUPAC name of (2R)-N-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]-2-methyl-4-[3-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxamide;methane (CID 160959250) is (2R)-N-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]-2-methyl-4-[3-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxamide;methane.
What is the SMILES notation for (2R)-N-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]-2-methyl-4-[3-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxamide;methane?
The canonical SMILES for (2R)-N-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]-2-methyl-4-[3-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxamide;methane is C.C[C@@H]1CN(c2ncccc2C(F)(F)F)CCN1C(=O)Nc1ccc(C(F)(C(F)(F)F)C(F)(F)F)cc1.
What is the InChIKey of (2R)-N-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]-2-methyl-4-[3-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxamide;methane?
The InChIKey is SWUMCIVCSHXMCV-UTONKHPSSA-N. The full InChI is InChI=1S/C21H18F10N4O.CH4/c1-12-11-34(16-15(19(23,24)25)3-2-8-32-16)9-10-35(12)17(36)33-14-6-4-13(5-7-14)18(22,20(26,27)28)21(29,30)31;/h2-8,12H,9-11H2,1H3,(H,33,36);1H4/t12-;/m1./s1.
What are the key properties of (2R)-N-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]-2-methyl-4-[3-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxamide;methane?
(2R)-N-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]-2-methyl-4-[3-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxamide;methane has a molecular weight of 548.43 g/mol, XLogP of 6.77, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]-2-methyl-4-[3-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxamide;methane is sourced from PubChem (CID 160959250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).