N-(3-methylcyclohexyl)-4-[4-[6-(trifluoromethyl)-1-benzothiophen-3-yl]piperazin-1-yl]butanamide

C24H32F3N3OS — CID 58817763

IUPACN-(3-methylcyclohexyl)-4-[4-[6-(trifluoromethyl)-1-benzothiophen-3-yl]piperazin-1-yl]butanamide
SMILESCC1CCCC(NC(=O)CCCN2CCN(c3csc4cc(C(F)(F)F)ccc34)CC2)C1
InChIInChI=1S/C24H32F3N3OS/c1-17-4-2-5-19(14-17)28-23(31)6-3-9-29-10-12-30(13-11-29)21-16-32-22-15-18(24(25,26)27)7-8-20(21)22/h7-8,15-17,19H,2-6,9-14H2,1H3,(H,28,31)
InChIKeyIWJBTCNIQSXWRL-UHFFFAOYSA-N
MW467.60 g/mol
LogP5.52
Rot. Bonds6

About N-(3-methylcyclohexyl)-4-[4-[6-(trifluoromethyl)-1-benzothiophen-3-yl]piperazin-1-yl]butanamide

N-(3-methylcyclohexyl)-4-[4-[6-(trifluoromethyl)-1-benzothiophen-3-yl]piperazin-1-yl]butanamide (PubChem CID 58817763) has the molecular formula C24H32F3N3OS and a molecular weight of 467.60 g/mol. Its IUPAC name is N-(3-methylcyclohexyl)-4-[4-[6-(trifluoromethyl)-1-benzothiophen-3-yl]piperazin-1-yl]butanamide.

Molecular Properties

Compound NameN-(3-methylcyclohexyl)-4-[4-[6-(trifluoromethyl)-1-benzothiophen-3-yl]piperazin-1-yl]butanamide
PubChem CID58817763
Molecular FormulaC24H32F3N3OS
Molecular Weight467.60 g/mol
Exact Mass467.22
IUPAC NameN-(3-methylcyclohexyl)-4-[4-[6-(trifluoromethyl)-1-benzothiophen-3-yl]piperazin-1-yl]butanamide
SMILESCC1CCCC(NC(=O)CCCN2CCN(c3csc4cc(C(F)(F)F)ccc34)CC2)C1
InChIInChI=1S/C24H32F3N3OS/c1-17-4-2-5-19(14-17)28-23(31)6-3-9-29-10-12-30(13-11-29)21-16-32-22-15-18(24(25,26)27)7-8-20(21)22/h7-8,15-17,19H,2-6,9-14H2,1H3,(H,28,31)
InChIKeyIWJBTCNIQSXWRL-UHFFFAOYSA-N
XLogP5.52
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.60
LogP ≤ 55.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-cyclohexyl-4-[4-[6-(trifluoromethyl)-1-benzothiophen-3-yl]piperazin-1-yl]butanamide
CID 58817663
6-[4-[6-(trifluoromethyl)-1-benzothiophen-3-yl]piperazin-1-yl]hexanamide
CID 23136822
4-[4-(6-fluoro-1-benzothiophen-3-yl)piperazin-1-yl]-1-(3-methylpiperidin-1-yl)butan-1-one
CID 58817755
(2Z)-4-methylpenta-2,4-dienoic acid;4-[4-[6-(trifluoromethyl)-1-benzothiophen-3-yl]piperazin-1-yl]butanenitrile
CID 142164267
[(1R,2R)-2-[[4-[6-(trifluoromethyl)-1-benzothiophen-3-yl]piperazin-1-yl]methyl]cyclopropyl]methanamine
CID 68996835
4-(4-phenylpiperazin-1-yl)-N-[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]butanamide
CID 58577214
4-[4-(3-chlorophenyl)piperazin-1-yl]-N-[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]butanamide;methane
CID 158663589
1-[4-[4-(6-fluoro-1-benzothiophen-3-yl)-1,4-diazepan-1-yl]butyl]-3-(4-fluorophenyl)urea
CID 59121822
1-(2,5-difluorophenyl)-3-[4-[4-(6-fluoro-1-benzothiophen-3-yl)-1,4-diazepan-1-yl]butyl]urea
CID 59121836
(1R)-2-[[4-[6-(trifluoromethyl)-1-benzothiophen-3-yl]piperidin-1-yl]methyl]cyclopropane-1-carboxylic acid
CID 154544064
N-[4-[4-(6-fluoro-1-benzothiophen-3-yl)-1,4-diazepan-1-yl]butyl]-3-phenylprop-2-enamide
CID 68996894
N-(3-methylcyclohexyl)-2-[4-(6-piperidin-1-ylpyrimidin-4-yl)piperazin-1-yl]acetamide
CID 133293470

Frequently Asked Questions

What is the IUPAC name of N-(3-methylcyclohexyl)-4-[4-[6-(trifluoromethyl)-1-benzothiophen-3-yl]piperazin-1-yl]butanamide?
The IUPAC name of N-(3-methylcyclohexyl)-4-[4-[6-(trifluoromethyl)-1-benzothiophen-3-yl]piperazin-1-yl]butanamide (CID 58817763) is N-(3-methylcyclohexyl)-4-[4-[6-(trifluoromethyl)-1-benzothiophen-3-yl]piperazin-1-yl]butanamide.
What is the SMILES notation for N-(3-methylcyclohexyl)-4-[4-[6-(trifluoromethyl)-1-benzothiophen-3-yl]piperazin-1-yl]butanamide?
The canonical SMILES for N-(3-methylcyclohexyl)-4-[4-[6-(trifluoromethyl)-1-benzothiophen-3-yl]piperazin-1-yl]butanamide is CC1CCCC(NC(=O)CCCN2CCN(c3csc4cc(C(F)(F)F)ccc34)CC2)C1.
What is the InChIKey of N-(3-methylcyclohexyl)-4-[4-[6-(trifluoromethyl)-1-benzothiophen-3-yl]piperazin-1-yl]butanamide?
The InChIKey is IWJBTCNIQSXWRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32F3N3OS/c1-17-4-2-5-19(14-17)28-23(31)6-3-9-29-10-12-30(13-11-29)21-16-32-22-15-18(24(25,26)27)7-8-20(21)22/h7-8,15-17,19H,2-6,9-14H2,1H3,(H,28,31).
What are the key properties of N-(3-methylcyclohexyl)-4-[4-[6-(trifluoromethyl)-1-benzothiophen-3-yl]piperazin-1-yl]butanamide?
N-(3-methylcyclohexyl)-4-[4-[6-(trifluoromethyl)-1-benzothiophen-3-yl]piperazin-1-yl]butanamide has a molecular weight of 467.60 g/mol, XLogP of 5.52, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-methylcyclohexyl)-4-[4-[6-(trifluoromethyl)-1-benzothiophen-3-yl]piperazin-1-yl]butanamide is sourced from PubChem (CID 58817763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).