N-[3-[4-[methyl-(2-methylcyclohexyl)amino]piperidin-1-yl]propyl]-3-[3-(trifluoromethyl)phenyl]prop-2-enamide

C26H38F3N3O — CID 6622193

IUPACN-[3-[4-[methyl-(2-methylcyclohexyl)amino]piperidin-1-yl]propyl]-3-[3-(trifluoromethyl)phenyl]prop-2-enamide
SMILESCC1CCCCC1N(C)C1CCN(CCCNC(=O)C=Cc2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C26H38F3N3O/c1-20-7-3-4-10-24(20)31(2)23-13-17-32(18-14-23)16-6-15-30-25(33)12-11-21-8-5-9-22(19-21)26(27,28)29/h5,8-9,11-12,19-20,23-24H,3-4,6-7,10,13-18H2,1-2H3,(H,30,33)
InChIKeyBRZHXABSYVVAHO-UHFFFAOYSA-N
MW465.60 g/mol
LogP5.20
Rot. Bonds8

About N-[3-[4-[methyl-(2-methylcyclohexyl)amino]piperidin-1-yl]propyl]-3-[3-(trifluoromethyl)phenyl]prop-2-enamide

N-[3-[4-[methyl-(2-methylcyclohexyl)amino]piperidin-1-yl]propyl]-3-[3-(trifluoromethyl)phenyl]prop-2-enamide (PubChem CID 6622193) has the molecular formula C26H38F3N3O and a molecular weight of 465.60 g/mol. Its IUPAC name is N-[3-[4-[methyl-(2-methylcyclohexyl)amino]piperidin-1-yl]propyl]-3-[3-(trifluoromethyl)phenyl]prop-2-enamide.

Molecular Properties

Compound NameN-[3-[4-[methyl-(2-methylcyclohexyl)amino]piperidin-1-yl]propyl]-3-[3-(trifluoromethyl)phenyl]prop-2-enamide
PubChem CID6622193
Molecular FormulaC26H38F3N3O
Molecular Weight465.60 g/mol
Exact Mass465.30
IUPAC NameN-[3-[4-[methyl-(2-methylcyclohexyl)amino]piperidin-1-yl]propyl]-3-[3-(trifluoromethyl)phenyl]prop-2-enamide
SMILESCC1CCCCC1N(C)C1CCN(CCCNC(=O)C=Cc2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C26H38F3N3O/c1-20-7-3-4-10-24(20)31(2)23-13-17-32(18-14-23)16-6-15-30-25(33)12-11-21-8-5-9-22(19-21)26(27,28)29/h5,8-9,11-12,19-20,23-24H,3-4,6-7,10,13-18H2,1-2H3,(H,30,33)
InChIKeyBRZHXABSYVVAHO-UHFFFAOYSA-N
XLogP5.20
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.60
LogP ≤ 55.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

5-[[4-[4-(3-methylphenyl)cyclohexyl]piperazin-1-yl]methyl]-1H-pyridin-2-one
CID 155289395
5-[(4-{cis-4-[3-(trifluoromethyl)phenyl]cyclohexyl}piperazin-1-yl)methyl]pyridin-2(1H)-one
CID 155289396
(E)-N-[3-(dimethylamino)-1-(4-methylphenyl)propyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide
CID 15983688
(E)-3-(3,5-difluorophenyl)-N-(3-((4-(3,4-difluorophenyl)piperidin-1-yl)methyl)cyclopentyl)acrylamide
CID 44444114
(E)-N-(1-benzylpiperidin-4-yl)-3-(3-fluorophenyl)prop-2-enamide
CID 2422607
(E)-N-(2-{4-[Methyl(2-methylcyclohexyl)amino]piperidino}-2-oxoethyl)-3-(2-methylphenyl)-2-propenamide
CID 16193538
N-cyclohexyl-6-oxo-1-[3-(trifluoromethyl)benzyl]-3-piperidinecarboxamide
CID 24791142
(E)-N-[4-[4-(2,6-dimethylphenyl)piperidin-1-yl]cyclohexyl]-3-phenylprop-2-enamide
CID 44524823
(E)-3-[2-fluoro-4-(trifluoromethyl)phenyl]-N-[4-[4-(2-methylphenyl)piperidin-1-yl]cyclohexyl]prop-2-enamide
CID 44525803
(E)-3-[2-fluoro-5-(trifluoromethyl)phenyl]-N-[4-[4-(2-methylphenyl)piperidin-1-yl]cyclohexyl]prop-2-enamide
CID 44525812
(E)-3-[5-fluoro-2-(trifluoromethyl)phenyl]-N-[4-[4-(2-methylphenyl)piperidin-1-yl]cyclohexyl]prop-2-enamide
CID 44525815
(E)-3-(3,5-difluorophenyl)-N-[4-[4-(2-methylphenyl)piperidin-1-yl]cyclohexyl]prop-2-enamide
CID 44525816

Frequently Asked Questions

What is the IUPAC name of N-[3-[4-[methyl-(2-methylcyclohexyl)amino]piperidin-1-yl]propyl]-3-[3-(trifluoromethyl)phenyl]prop-2-enamide?
The IUPAC name of N-[3-[4-[methyl-(2-methylcyclohexyl)amino]piperidin-1-yl]propyl]-3-[3-(trifluoromethyl)phenyl]prop-2-enamide (CID 6622193) is N-[3-[4-[methyl-(2-methylcyclohexyl)amino]piperidin-1-yl]propyl]-3-[3-(trifluoromethyl)phenyl]prop-2-enamide.
What is the SMILES notation for N-[3-[4-[methyl-(2-methylcyclohexyl)amino]piperidin-1-yl]propyl]-3-[3-(trifluoromethyl)phenyl]prop-2-enamide?
The canonical SMILES for N-[3-[4-[methyl-(2-methylcyclohexyl)amino]piperidin-1-yl]propyl]-3-[3-(trifluoromethyl)phenyl]prop-2-enamide is CC1CCCCC1N(C)C1CCN(CCCNC(=O)C=Cc2cccc(C(F)(F)F)c2)CC1.
What is the InChIKey of N-[3-[4-[methyl-(2-methylcyclohexyl)amino]piperidin-1-yl]propyl]-3-[3-(trifluoromethyl)phenyl]prop-2-enamide?
The InChIKey is BRZHXABSYVVAHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H38F3N3O/c1-20-7-3-4-10-24(20)31(2)23-13-17-32(18-14-23)16-6-15-30-25(33)12-11-21-8-5-9-22(19-21)26(27,28)29/h5,8-9,11-12,19-20,23-24H,3-4,6-7,10,13-18H2,1-2H3,(H,30,33).
What are the key properties of N-[3-[4-[methyl-(2-methylcyclohexyl)amino]piperidin-1-yl]propyl]-3-[3-(trifluoromethyl)phenyl]prop-2-enamide?
N-[3-[4-[methyl-(2-methylcyclohexyl)amino]piperidin-1-yl]propyl]-3-[3-(trifluoromethyl)phenyl]prop-2-enamide has a molecular weight of 465.60 g/mol, XLogP of 5.20, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[4-[methyl-(2-methylcyclohexyl)amino]piperidin-1-yl]propyl]-3-[3-(trifluoromethyl)phenyl]prop-2-enamide is sourced from PubChem (CID 6622193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).