(E)-3-(3,4-dichlorophenyl)-N-[4-[[4-(3,5-dimethyl-1H-pyrazol-4-yl)piperidin-1-yl]methyl]cyclohexyl]prop-2-enamide

C26H34Cl2N4O — CID 44533775

IUPAC(E)-3-(3,4-dichlorophenyl)-N-[4-[[4-(3,5-dimethyl-1H-pyrazol-4-yl)piperidin-1-yl]methyl]cyclohexyl]prop-2-enamide
SMILESCc1n[nH]c(C)c1C1CCN(CC2CCC(NC(=O)/C=C/c3ccc(Cl)c(Cl)c3)CC2)CC1
InChIInChI=1S/C26H34Cl2N4O/c1-17-26(18(2)31-30-17)21-11-13-32(14-12-21)16-20-3-7-22(8-4-20)29-25(33)10-6-19-5-9-23(27)24(28)15-19/h5-6,9-10,15,20-22H,3-4,7-8,11-14,16H2,1-2H3,(H,29,33)(H,30,31)/b10-6+
InChIKeyGIJSQECAHNFGIP-UXBLZVDNSA-N
MW489.49 g/mol
LogP5.90
Rot. Bonds6

About (E)-3-(3,4-dichlorophenyl)-N-[4-[[4-(3,5-dimethyl-1H-pyrazol-4-yl)piperidin-1-yl]methyl]cyclohexyl]prop-2-enamide

(E)-3-(3,4-dichlorophenyl)-N-[4-[[4-(3,5-dimethyl-1H-pyrazol-4-yl)piperidin-1-yl]methyl]cyclohexyl]prop-2-enamide (PubChem CID 44533775) has the molecular formula C26H34Cl2N4O and a molecular weight of 489.49 g/mol. Its IUPAC name is (E)-3-(3,4-dichlorophenyl)-N-[4-[[4-(3,5-dimethyl-1H-pyrazol-4-yl)piperidin-1-yl]methyl]cyclohexyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(3,4-dichlorophenyl)-N-[4-[[4-(3,5-dimethyl-1H-pyrazol-4-yl)piperidin-1-yl]methyl]cyclohexyl]prop-2-enamide
PubChem CID44533775
Molecular FormulaC26H34Cl2N4O
Molecular Weight489.49 g/mol
Exact Mass488.21
IUPAC Name(E)-3-(3,4-dichlorophenyl)-N-[4-[[4-(3,5-dimethyl-1H-pyrazol-4-yl)piperidin-1-yl]methyl]cyclohexyl]prop-2-enamide
SMILESCc1n[nH]c(C)c1C1CCN(CC2CCC(NC(=O)/C=C/c3ccc(Cl)c(Cl)c3)CC2)CC1
InChIInChI=1S/C26H34Cl2N4O/c1-17-26(18(2)31-30-17)21-11-13-32(14-12-21)16-20-3-7-22(8-4-20)29-25(33)10-6-19-5-9-23(27)24(28)15-19/h5-6,9-10,15,20-22H,3-4,7-8,11-14,16H2,1-2H3,(H,29,33)(H,30,31)/b10-6+
InChIKeyGIJSQECAHNFGIP-UXBLZVDNSA-N
XLogP5.90
TPSA61.02 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.49
LogP ≤ 55.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(Z)-3-(3-chloro-4-methylphenyl)-N-[1-(cyclopentylmethyl)piperidin-4-yl]prop-2-enamide
CID 97456591
(E)-3-(3,4-dichlorophenyl)-N-(1-propylpiperidin-4-yl)prop-2-enamide
CID 9264869
(E)-3-(3,4-dichlorophenyl)-N-[4-[[(1R,5R)-3-(1-methylbenzimidazol-2-yl)-8-azabicyclo[3.2.1]octan-8-yl]methyl]cyclohexyl]prop-2-enamide
CID 44534579
N-[3-[1-[[1-[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]piperidin-4-yl]methyl]piperidin-4-yl]-2,7-dimethyl-1H-indol-5-yl]methanesulfonamide
CID 44534369
(E)-1-[4-[[4-(4-chlorophenyl)piperidin-1-yl]methyl]piperidin-1-yl]-3-(3,4-dichlorophenyl)prop-2-en-1-one
CID 25033361
(E)-3-(3,5-difluorophenyl)-N-[3-[[4-(4-methylphenyl)piperidin-1-yl]methyl]cyclopentyl]prop-2-enamide
CID 69172457
(E)-N-[3-[[4-(4-chlorophenyl)piperidin-1-yl]methyl]cyclopentyl]-3-pyridin-4-ylprop-2-enamide
CID 69170647
(E)-N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-3-(3,4-dichlorophenyl)prop-2-enamide
CID 20613755
3-(3,4-dichlorophenyl)-N-[1-(2-phenylethyl)piperidin-4-yl]prop-2-enamide;2,2,2-trifluoroacetic acid
CID 44526997
(E)-3-(3-chloro-4-fluorophenyl)-N-(4-hydroxycyclohexyl)prop-2-enamide
CID 43388724
(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
(E)-3-(3,4-dichlorophenyl)-1-[4-[[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]methyl]piperidin-1-yl]prop-2-en-1-one
CID 44534044

Frequently Asked Questions

What is the IUPAC name of (E)-3-(3,4-dichlorophenyl)-N-[4-[[4-(3,5-dimethyl-1H-pyrazol-4-yl)piperidin-1-yl]methyl]cyclohexyl]prop-2-enamide?
The IUPAC name of (E)-3-(3,4-dichlorophenyl)-N-[4-[[4-(3,5-dimethyl-1H-pyrazol-4-yl)piperidin-1-yl]methyl]cyclohexyl]prop-2-enamide (CID 44533775) is (E)-3-(3,4-dichlorophenyl)-N-[4-[[4-(3,5-dimethyl-1H-pyrazol-4-yl)piperidin-1-yl]methyl]cyclohexyl]prop-2-enamide.
What is the SMILES notation for (E)-3-(3,4-dichlorophenyl)-N-[4-[[4-(3,5-dimethyl-1H-pyrazol-4-yl)piperidin-1-yl]methyl]cyclohexyl]prop-2-enamide?
The canonical SMILES for (E)-3-(3,4-dichlorophenyl)-N-[4-[[4-(3,5-dimethyl-1H-pyrazol-4-yl)piperidin-1-yl]methyl]cyclohexyl]prop-2-enamide is Cc1n[nH]c(C)c1C1CCN(CC2CCC(NC(=O)/C=C/c3ccc(Cl)c(Cl)c3)CC2)CC1.
What is the InChIKey of (E)-3-(3,4-dichlorophenyl)-N-[4-[[4-(3,5-dimethyl-1H-pyrazol-4-yl)piperidin-1-yl]methyl]cyclohexyl]prop-2-enamide?
The InChIKey is GIJSQECAHNFGIP-UXBLZVDNSA-N. The full InChI is InChI=1S/C26H34Cl2N4O/c1-17-26(18(2)31-30-17)21-11-13-32(14-12-21)16-20-3-7-22(8-4-20)29-25(33)10-6-19-5-9-23(27)24(28)15-19/h5-6,9-10,15,20-22H,3-4,7-8,11-14,16H2,1-2H3,(H,29,33)(H,30,31)/b10-6+.
What are the key properties of (E)-3-(3,4-dichlorophenyl)-N-[4-[[4-(3,5-dimethyl-1H-pyrazol-4-yl)piperidin-1-yl]methyl]cyclohexyl]prop-2-enamide?
(E)-3-(3,4-dichlorophenyl)-N-[4-[[4-(3,5-dimethyl-1H-pyrazol-4-yl)piperidin-1-yl]methyl]cyclohexyl]prop-2-enamide has a molecular weight of 489.49 g/mol, XLogP of 5.90, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(3,4-dichlorophenyl)-N-[4-[[4-(3,5-dimethyl-1H-pyrazol-4-yl)piperidin-1-yl]methyl]cyclohexyl]prop-2-enamide is sourced from PubChem (CID 44533775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).