(E)-N-[4-[[4-(1H-indol-3-yl)piperidin-1-yl]methyl]cyclohexyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide

C30H34F3N3O — CID 44533929

IUPAC(E)-N-[4-[[4-(1H-indol-3-yl)piperidin-1-yl]methyl]cyclohexyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide
SMILESO=C(/C=C/c1ccc(C(F)(F)F)cc1)NC1CCC(CN2CCC(c3c[nH]c4ccccc34)CC2)CC1
InChIInChI=1S/C30H34F3N3O/c31-30(32,33)24-10-5-21(6-11-24)9-14-29(37)35-25-12-7-22(8-13-25)20-36-17-15-23(16-18-36)27-19-34-28-4-2-1-3-26(27)28/h1-6,9-11,14,19,22-23,25,34H,7-8,12-13,15-18,20H2,(H,35,37)/b14-9+
InChIKeyZLIFTQKDHKJGPZ-NTEUORMPSA-N
MW509.62 g/mol
LogP6.75
Rot. Bonds6

About (E)-N-[4-[[4-(1H-indol-3-yl)piperidin-1-yl]methyl]cyclohexyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide

(E)-N-[4-[[4-(1H-indol-3-yl)piperidin-1-yl]methyl]cyclohexyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide (PubChem CID 44533929) has the molecular formula C30H34F3N3O and a molecular weight of 509.62 g/mol. Its IUPAC name is (E)-N-[4-[[4-(1H-indol-3-yl)piperidin-1-yl]methyl]cyclohexyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[4-[[4-(1H-indol-3-yl)piperidin-1-yl]methyl]cyclohexyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide
PubChem CID44533929
Molecular FormulaC30H34F3N3O
Molecular Weight509.62 g/mol
Exact Mass509.27
IUPAC Name(E)-N-[4-[[4-(1H-indol-3-yl)piperidin-1-yl]methyl]cyclohexyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide
SMILESO=C(/C=C/c1ccc(C(F)(F)F)cc1)NC1CCC(CN2CCC(c3c[nH]c4ccccc34)CC2)CC1
InChIInChI=1S/C30H34F3N3O/c31-30(32,33)24-10-5-21(6-11-24)9-14-29(37)35-25-12-7-22(8-13-25)20-36-17-15-23(16-18-36)27-19-34-28-4-2-1-3-26(27)28/h1-6,9-11,14,19,22-23,25,34H,7-8,12-13,15-18,20H2,(H,35,37)/b14-9+
InChIKeyZLIFTQKDHKJGPZ-NTEUORMPSA-N
XLogP6.75
TPSA48.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.62
LogP ≤ 56.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-(2-bromophenyl)-N-[4-[[4-(1H-indol-3-yl)piperidin-1-yl]methyl]cyclohexyl]prop-2-enamide
CID 44534103
1-[4-[[4-(1H-indol-3-yl)piperidin-1-yl]methyl]cyclohexyl]-3-[4-(trifluoromethyl)phenyl]thiourea
CID 44534372
(E)-3-(2,3-dichlorophenyl)-N-[4-[[4-(1H-indol-3-yl)piperidin-1-yl]methyl]cyclohexyl]prop-2-enamide
CID 45481428
(E)-3-(2-chlorophenyl)-N-[4-[[4-(1H-pyrrolo[3,2-c]pyridin-3-yl)piperidin-1-yl]methyl]cyclohexyl]prop-2-enamide
CID 44534307
1-[4-(1H-indol-3-yl)piperidin-1-yl]-2-[4-(trifluoromethyl)phenyl]ethanone
CID 155248386
(E)-3-(2-chlorophenyl)-N-[4-[[(1R,5S)-3-(1H-indol-3-yl)-8-azabicyclo[3.2.1]octan-8-yl]methyl]cyclohexyl]prop-2-enamide
CID 44534127
(E)-N-[5-[4-(1H-indol-3-yl)piperidin-1-yl]pentyl]-3-[3-(trifluoromethoxy)phenyl]prop-2-enamide
CID 44533324
(E)-1-[4-[2-[4-(1H-indol-3-yl)piperidin-1-yl]ethyl]piperidin-1-yl]-3-(4-phenylphenyl)prop-2-en-1-one
CID 45481005
5-(2,4-difluorophenyl)-2-hydroxy-N-[4-[[4-(1H-indol-3-yl)piperidin-1-yl]methyl]cyclohexyl]benzamide
CID 44534092
1-[4-[2-[4-(1H-indol-3-yl)piperidin-1-yl]ethyl]piperidin-1-yl]-3-(4-nitrophenyl)prop-2-en-1-one
CID 44534136
benzyl (2R)-2-[(1R,3S)-3-[[(E)-3-(3,5-difluorophenyl)prop-2-enoyl]amino]cyclopentyl]-2-[4-(1H-indol-3-yl)piperidin-1-yl]acetate
CID 145472414
(Z)-N-[4-[4-(1H-indol-3-yl)piperidin-1-yl]butyl]-3-pyridin-3-ylprop-2-enamide
CID 66595400

Frequently Asked Questions

What is the IUPAC name of (E)-N-[4-[[4-(1H-indol-3-yl)piperidin-1-yl]methyl]cyclohexyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide?
The IUPAC name of (E)-N-[4-[[4-(1H-indol-3-yl)piperidin-1-yl]methyl]cyclohexyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide (CID 44533929) is (E)-N-[4-[[4-(1H-indol-3-yl)piperidin-1-yl]methyl]cyclohexyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide.
What is the SMILES notation for (E)-N-[4-[[4-(1H-indol-3-yl)piperidin-1-yl]methyl]cyclohexyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide?
The canonical SMILES for (E)-N-[4-[[4-(1H-indol-3-yl)piperidin-1-yl]methyl]cyclohexyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide is O=C(/C=C/c1ccc(C(F)(F)F)cc1)NC1CCC(CN2CCC(c3c[nH]c4ccccc34)CC2)CC1.
What is the InChIKey of (E)-N-[4-[[4-(1H-indol-3-yl)piperidin-1-yl]methyl]cyclohexyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide?
The InChIKey is ZLIFTQKDHKJGPZ-NTEUORMPSA-N. The full InChI is InChI=1S/C30H34F3N3O/c31-30(32,33)24-10-5-21(6-11-24)9-14-29(37)35-25-12-7-22(8-13-25)20-36-17-15-23(16-18-36)27-19-34-28-4-2-1-3-26(27)28/h1-6,9-11,14,19,22-23,25,34H,7-8,12-13,15-18,20H2,(H,35,37)/b14-9+.
What are the key properties of (E)-N-[4-[[4-(1H-indol-3-yl)piperidin-1-yl]methyl]cyclohexyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide?
(E)-N-[4-[[4-(1H-indol-3-yl)piperidin-1-yl]methyl]cyclohexyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide has a molecular weight of 509.62 g/mol, XLogP of 6.75, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[4-[[4-(1H-indol-3-yl)piperidin-1-yl]methyl]cyclohexyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide is sourced from PubChem (CID 44533929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).