6-[4-[3-[4-[4-cyano-3-(trifluoromethyl)anilino]cyclohexyl]propanoyl]piperazin-1-yl]pyridine-3-carbonitrile

C27H29F3N6O — CID 70821846

IUPAC6-[4-[3-[4-[4-cyano-3-(trifluoromethyl)anilino]cyclohexyl]propanoyl]piperazin-1-yl]pyridine-3-carbonitrile
SMILESN#Cc1ccc(N2CCN(C(=O)CCC3CCC(Nc4ccc(C#N)c(C(F)(F)F)c4)CC3)CC2)nc1
InChIInChI=1S/C27H29F3N6O/c28-27(29,30)24-15-23(8-5-21(24)17-32)34-22-6-1-19(2-7-22)4-10-26(37)36-13-11-35(12-14-36)25-9-3-20(16-31)18-33-25/h3,5,8-9,15,18-19,22,34H,1-2,4,6-7,10-14H2
InChIKeyBKLRUSXQKUKPPW-UHFFFAOYSA-N
MW510.56 g/mol
LogP4.94
Rot. Bonds6

About 6-[4-[3-[4-[4-cyano-3-(trifluoromethyl)anilino]cyclohexyl]propanoyl]piperazin-1-yl]pyridine-3-carbonitrile

6-[4-[3-[4-[4-cyano-3-(trifluoromethyl)anilino]cyclohexyl]propanoyl]piperazin-1-yl]pyridine-3-carbonitrile (PubChem CID 70821846) has the molecular formula C27H29F3N6O and a molecular weight of 510.56 g/mol. Its IUPAC name is 6-[4-[3-[4-[4-cyano-3-(trifluoromethyl)anilino]cyclohexyl]propanoyl]piperazin-1-yl]pyridine-3-carbonitrile.

Molecular Properties

Compound Name6-[4-[3-[4-[4-cyano-3-(trifluoromethyl)anilino]cyclohexyl]propanoyl]piperazin-1-yl]pyridine-3-carbonitrile
PubChem CID70821846
Molecular FormulaC27H29F3N6O
Molecular Weight510.56 g/mol
Exact Mass510.24
IUPAC Name6-[4-[3-[4-[4-cyano-3-(trifluoromethyl)anilino]cyclohexyl]propanoyl]piperazin-1-yl]pyridine-3-carbonitrile
SMILESN#Cc1ccc(N2CCN(C(=O)CCC3CCC(Nc4ccc(C#N)c(C(F)(F)F)c4)CC3)CC2)nc1
InChIInChI=1S/C27H29F3N6O/c28-27(29,30)24-15-23(8-5-21(24)17-32)34-22-6-1-19(2-7-22)4-10-26(37)36-13-11-35(12-14-36)25-9-3-20(16-31)18-33-25/h3,5,8-9,15,18-19,22,34H,1-2,4,6-7,10-14H2
InChIKeyBKLRUSXQKUKPPW-UHFFFAOYSA-N
XLogP4.94
TPSA96.05 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.56
LogP ≤ 54.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 6-[4-[3-[4-[4-cyano-3-(trifluoromethyl)anilino]cyclohexyl]propanoyl]piperazin-1-yl]pyridine-3-carbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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
6-(4-{[4-(Propan-2-yl)phenyl]acetyl}piperazin-1-yl)pyridine-3-carbonitrile
CID 139532134
N-[2-[4-(3-cyanopyridin-2-yl)piperazin-1-yl]ethyl]-4-fluorobenzamide
CID 49788941
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
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 6-[4-[3-[4-[4-cyano-3-(trifluoromethyl)anilino]cyclohexyl]propanoyl]piperazin-1-yl]pyridine-3-carbonitrile?
The IUPAC name of 6-[4-[3-[4-[4-cyano-3-(trifluoromethyl)anilino]cyclohexyl]propanoyl]piperazin-1-yl]pyridine-3-carbonitrile (CID 70821846) is 6-[4-[3-[4-[4-cyano-3-(trifluoromethyl)anilino]cyclohexyl]propanoyl]piperazin-1-yl]pyridine-3-carbonitrile.
What is the SMILES notation for 6-[4-[3-[4-[4-cyano-3-(trifluoromethyl)anilino]cyclohexyl]propanoyl]piperazin-1-yl]pyridine-3-carbonitrile?
The canonical SMILES for 6-[4-[3-[4-[4-cyano-3-(trifluoromethyl)anilino]cyclohexyl]propanoyl]piperazin-1-yl]pyridine-3-carbonitrile is N#Cc1ccc(N2CCN(C(=O)CCC3CCC(Nc4ccc(C#N)c(C(F)(F)F)c4)CC3)CC2)nc1.
What is the InChIKey of 6-[4-[3-[4-[4-cyano-3-(trifluoromethyl)anilino]cyclohexyl]propanoyl]piperazin-1-yl]pyridine-3-carbonitrile?
The InChIKey is BKLRUSXQKUKPPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29F3N6O/c28-27(29,30)24-15-23(8-5-21(24)17-32)34-22-6-1-19(2-7-22)4-10-26(37)36-13-11-35(12-14-36)25-9-3-20(16-31)18-33-25/h3,5,8-9,15,18-19,22,34H,1-2,4,6-7,10-14H2.
What are the key properties of 6-[4-[3-[4-[4-cyano-3-(trifluoromethyl)anilino]cyclohexyl]propanoyl]piperazin-1-yl]pyridine-3-carbonitrile?
6-[4-[3-[4-[4-cyano-3-(trifluoromethyl)anilino]cyclohexyl]propanoyl]piperazin-1-yl]pyridine-3-carbonitrile has a molecular weight of 510.56 g/mol, XLogP of 4.94, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-[3-[4-[4-cyano-3-(trifluoromethyl)anilino]cyclohexyl]propanoyl]piperazin-1-yl]pyridine-3-carbonitrile is sourced from PubChem (CID 70821846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).