ethane;2-(trifluoromethyl)-4-[[1-[4-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]butanoyl]piperidin-4-yl]amino]benzonitrile

C29H36F6N6O — CID 144994221

IUPACethane;2-(trifluoromethyl)-4-[[1-[4-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]butanoyl]piperidin-4-yl]amino]benzonitrile
SMILESCC.N#Cc1ccc(NC2CCN(C(=O)CCCN3CCN(c4ccc(C(F)(F)F)cn4)CC3)CC2)cc1C(F)(F)F
InChIInChI=1S/C27H30F6N6O.C2H6/c28-26(29,30)20-4-6-24(35-18-20)38-14-12-37(13-15-38)9-1-2-25(40)39-10-7-21(8-11-39)36-22-5-3-19(17-34)23(16-22)27(31,32)33;1-2/h3-6,16,18,21,36H,1-2,7-15H2;1-2H3
InChIKeyVJAIUDZSSSXXHT-UHFFFAOYSA-N
MW598.64 g/mol
LogP6.02
Rot. Bonds7

About ethane;2-(trifluoromethyl)-4-[[1-[4-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]butanoyl]piperidin-4-yl]amino]benzonitrile

ethane;2-(trifluoromethyl)-4-[[1-[4-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]butanoyl]piperidin-4-yl]amino]benzonitrile (PubChem CID 144994221) has the molecular formula C29H36F6N6O and a molecular weight of 598.64 g/mol. Its IUPAC name is ethane;2-(trifluoromethyl)-4-[[1-[4-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]butanoyl]piperidin-4-yl]amino]benzonitrile.

Molecular Properties

Compound Nameethane;2-(trifluoromethyl)-4-[[1-[4-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]butanoyl]piperidin-4-yl]amino]benzonitrile
PubChem CID144994221
Molecular FormulaC29H36F6N6O
Molecular Weight598.64 g/mol
Exact Mass598.29
IUPAC Nameethane;2-(trifluoromethyl)-4-[[1-[4-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]butanoyl]piperidin-4-yl]amino]benzonitrile
SMILESCC.N#Cc1ccc(NC2CCN(C(=O)CCCN3CCN(c4ccc(C(F)(F)F)cn4)CC3)CC2)cc1C(F)(F)F
InChIInChI=1S/C27H30F6N6O.C2H6/c28-26(29,30)20-4-6-24(35-18-20)38-14-12-37(13-15-38)9-1-2-25(40)39-10-7-21(8-11-39)36-22-5-3-19(17-34)23(16-22)27(31,32)33;1-2/h3-6,16,18,21,36H,1-2,7-15H2;1-2H3
InChIKeyVJAIUDZSSSXXHT-UHFFFAOYSA-N
XLogP6.02
TPSA75.50 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500598.64
LogP ≤ 56.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

4-(4-cyano-3-(trifluoromethyl)phenyl)-2,5-dimethyl-N-(6-(trifluoromethyl)pyridin-3-yl)piperazine-1-carboxamide
CID 18753314
(2R,5S)-4-[4-cyano-3-(trifluoromethyl)phenyl]-2,5-dimethyl-N-[6-(trifluoromethyl)pyridin-3-yl]piperazine-1-carboxamide
CID 11155655
N-Arylpiperazine-1-carboxamide Derivative, 15
CID 11575794
N-Arylpiperazine-1-carboxamide Derivative, 32
CID 11697622
N-(6-Amino-2-methyl-pyridin-3-ylmethyl)-2-[6-cyano-3-(2,2-difluoro-2-pyridin-2-yl-ethylamino)-2-fluoro-phenyl]-acetamide
CID 11236372
[1-[(2-Amino-4-pyridinyl)methyl]-4-fluoropiperidin-4-yl]-[4-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)piperidin-1-yl]methanone
CID 44622339
[1-[(2-Amino-4-pyridinyl)methyl]-4-fluoropiperidin-4-yl]-[4-(1,2,3,5-tetrahydro-1,4-benzodiazepin-4-yl)piperidin-1-yl]methanone
CID 44622342
N-(5-(3-Fluoro-4-((2-((4-((4-methylpiperazin-1-yl)methyl)-3-(trifluoromethyl)phenyl)amino)-2-oxoethyl)amino)phenyl)pyridin-2-yl)cyclopropanecarboxamide
CID 73438493
N-(4-methylphenyl)-4-[3-(trifluoromethyl)pyridin-2-yl]tetrahydropyrazine-1(2H)-carboxamide
CID 2741741
(2R,5S)-4-[4-cyano-3-(trifluoromethyl)phenyl]-2,5-dimethyl-N-(pyridin-3-yl)piperazine-1-carboxamide
CID 11539442
(2R,5S)-4-[4-cyano-3-(trifluoromethyl)phenyl]-2,5-dimethyl-N-(5-methylpyridin-3-yl)piperazine-1-carboxamide
CID 11539737
(2R,5S)-4-[4-cyano-3-(trifluoromethyl)phenyl]-2,5-dimethyl-N-(2-methylpyridin-3-yl)piperazine-1-carboxamide
CID 11575288

Frequently Asked Questions

What is the IUPAC name of ethane;2-(trifluoromethyl)-4-[[1-[4-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]butanoyl]piperidin-4-yl]amino]benzonitrile?
The IUPAC name of ethane;2-(trifluoromethyl)-4-[[1-[4-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]butanoyl]piperidin-4-yl]amino]benzonitrile (CID 144994221) is ethane;2-(trifluoromethyl)-4-[[1-[4-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]butanoyl]piperidin-4-yl]amino]benzonitrile.
What is the SMILES notation for ethane;2-(trifluoromethyl)-4-[[1-[4-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]butanoyl]piperidin-4-yl]amino]benzonitrile?
The canonical SMILES for ethane;2-(trifluoromethyl)-4-[[1-[4-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]butanoyl]piperidin-4-yl]amino]benzonitrile is CC.N#Cc1ccc(NC2CCN(C(=O)CCCN3CCN(c4ccc(C(F)(F)F)cn4)CC3)CC2)cc1C(F)(F)F.
What is the InChIKey of ethane;2-(trifluoromethyl)-4-[[1-[4-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]butanoyl]piperidin-4-yl]amino]benzonitrile?
The InChIKey is VJAIUDZSSSXXHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30F6N6O.C2H6/c28-26(29,30)20-4-6-24(35-18-20)38-14-12-37(13-15-38)9-1-2-25(40)39-10-7-21(8-11-39)36-22-5-3-19(17-34)23(16-22)27(31,32)33;1-2/h3-6,16,18,21,36H,1-2,7-15H2;1-2H3.
What are the key properties of ethane;2-(trifluoromethyl)-4-[[1-[4-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]butanoyl]piperidin-4-yl]amino]benzonitrile?
ethane;2-(trifluoromethyl)-4-[[1-[4-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]butanoyl]piperidin-4-yl]amino]benzonitrile has a molecular weight of 598.64 g/mol, XLogP of 6.02, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;2-(trifluoromethyl)-4-[[1-[4-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]butanoyl]piperidin-4-yl]amino]benzonitrile is sourced from PubChem (CID 144994221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).