3-(3,4-dichlorophenyl)-N-[5-[3-[3-[[3-(trifluoromethyl)phenyl]sulfonylamino]propyl]piperidin-1-yl]pentyl]prop-2-enamide

C29H36Cl2F3N3O3S — CID 44533732

IUPAC3-(3,4-dichlorophenyl)-N-[5-[3-[3-[[3-(trifluoromethyl)phenyl]sulfonylamino]propyl]piperidin-1-yl]pentyl]prop-2-enamide
SMILESO=C(C=Cc1ccc(Cl)c(Cl)c1)NCCCCCN1CCCC(CCCNS(=O)(=O)c2cccc(C(F)(F)F)c2)C1
InChIInChI=1S/C29H36Cl2F3N3O3S/c30-26-13-11-22(19-27(26)31)12-14-28(38)35-15-2-1-3-17-37-18-6-8-23(21-37)7-5-16-36-41(39,40)25-10-4-9-24(20-25)29(32,33)34/h4,9-14,19-20,23,36H,1-3,5-8,15-18,21H2,(H,35,38)
InChIKeyGOODGRVFFQXMQC-UHFFFAOYSA-N
MW634.59 g/mol
LogP6.78
Rot. Bonds14

About 3-(3,4-dichlorophenyl)-N-[5-[3-[3-[[3-(trifluoromethyl)phenyl]sulfonylamino]propyl]piperidin-1-yl]pentyl]prop-2-enamide

3-(3,4-dichlorophenyl)-N-[5-[3-[3-[[3-(trifluoromethyl)phenyl]sulfonylamino]propyl]piperidin-1-yl]pentyl]prop-2-enamide (PubChem CID 44533732) has the molecular formula C29H36Cl2F3N3O3S and a molecular weight of 634.59 g/mol. Its IUPAC name is 3-(3,4-dichlorophenyl)-N-[5-[3-[3-[[3-(trifluoromethyl)phenyl]sulfonylamino]propyl]piperidin-1-yl]pentyl]prop-2-enamide.

Molecular Properties

Compound Name3-(3,4-dichlorophenyl)-N-[5-[3-[3-[[3-(trifluoromethyl)phenyl]sulfonylamino]propyl]piperidin-1-yl]pentyl]prop-2-enamide
PubChem CID44533732
Molecular FormulaC29H36Cl2F3N3O3S
Molecular Weight634.59 g/mol
Exact Mass633.18
IUPAC Name3-(3,4-dichlorophenyl)-N-[5-[3-[3-[[3-(trifluoromethyl)phenyl]sulfonylamino]propyl]piperidin-1-yl]pentyl]prop-2-enamide
SMILESO=C(C=Cc1ccc(Cl)c(Cl)c1)NCCCCCN1CCCC(CCCNS(=O)(=O)c2cccc(C(F)(F)F)c2)C1
InChIInChI=1S/C29H36Cl2F3N3O3S/c30-26-13-11-22(19-27(26)31)12-14-28(38)35-15-2-1-3-17-37-18-6-8-23(21-37)7-5-16-36-41(39,40)25-10-4-9-24(20-25)29(32,33)34/h4,9-14,19-20,23,36H,1-3,5-8,15-18,21H2,(H,35,38)
InChIKeyGOODGRVFFQXMQC-UHFFFAOYSA-N
XLogP6.78
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500634.59
LogP ≤ 56.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

N-[3-[1-[5-[[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]amino]pentyl]piperidin-3-yl]propyl]thiophene-2-carboxamide
CID 45481172
(E)-3-(3,4-dichlorophenyl)-N-[5-[4-[2-[(4-fluorophenyl)sulfonylamino]ethyl]piperidin-1-yl]pentyl]prop-2-enamide
CID 45480771
(E)-N-[3-[1-[5-[[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]amino]pentyl]piperidin-4-yl]propyl]-3-phenylprop-2-enamide
CID 45481261
N-[3-[1-[5-[[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]amino]pentyl]piperidin-3-yl]propyl]-1,3-benzodioxole-5-carboxamide
CID 45481405
N-[3-[1-[5-[3-(3,4-dichlorophenyl)prop-2-enoylamino]pentyl]piperidin-3-yl]propyl]-1,3-benzodioxole-5-carboxamide
CID 44533719
N-[3-[1-[5-[[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]amino]pentyl]piperidin-4-yl]propyl]-2-phenylcyclopropane-1-carboxamide
CID 45481472
N-[4-(4-methylpiperidin-1-yl)butyl]-2-[[3-(trifluoromethyl)phenyl]sulfonylamino]acetamide
CID 56548903
3-chloro-N-[3-[4-[[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]amino]piperidin-1-yl]propyl]benzamide;2,2,2-trifluoroacetic acid
CID 44525568
3-amino-4-cyclohexyl-2-hydroxy-N-[4-[[3-(trifluoromethyl)phenyl]sulfonylamino]butyl]butanamide
CID 21198835
N-(3-chlorophenyl)-4-[6-[[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]amino]hexyl]-1,4-diazepane-1-carboxamide
CID 44529377
(E)-N-[5-[4-[(3-chloro-2-fluorophenyl)carbamoylamino]piperidin-1-yl]pentyl]-3-(3,4-dichlorophenyl)prop-2-enamide
CID 44529152
N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]-3-(trifluoromethyl)benzenesulfonamide
CID 21092268

Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dichlorophenyl)-N-[5-[3-[3-[[3-(trifluoromethyl)phenyl]sulfonylamino]propyl]piperidin-1-yl]pentyl]prop-2-enamide?
The IUPAC name of 3-(3,4-dichlorophenyl)-N-[5-[3-[3-[[3-(trifluoromethyl)phenyl]sulfonylamino]propyl]piperidin-1-yl]pentyl]prop-2-enamide (CID 44533732) is 3-(3,4-dichlorophenyl)-N-[5-[3-[3-[[3-(trifluoromethyl)phenyl]sulfonylamino]propyl]piperidin-1-yl]pentyl]prop-2-enamide.
What is the SMILES notation for 3-(3,4-dichlorophenyl)-N-[5-[3-[3-[[3-(trifluoromethyl)phenyl]sulfonylamino]propyl]piperidin-1-yl]pentyl]prop-2-enamide?
The canonical SMILES for 3-(3,4-dichlorophenyl)-N-[5-[3-[3-[[3-(trifluoromethyl)phenyl]sulfonylamino]propyl]piperidin-1-yl]pentyl]prop-2-enamide is O=C(C=Cc1ccc(Cl)c(Cl)c1)NCCCCCN1CCCC(CCCNS(=O)(=O)c2cccc(C(F)(F)F)c2)C1.
What is the InChIKey of 3-(3,4-dichlorophenyl)-N-[5-[3-[3-[[3-(trifluoromethyl)phenyl]sulfonylamino]propyl]piperidin-1-yl]pentyl]prop-2-enamide?
The InChIKey is GOODGRVFFQXMQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36Cl2F3N3O3S/c30-26-13-11-22(19-27(26)31)12-14-28(38)35-15-2-1-3-17-37-18-6-8-23(21-37)7-5-16-36-41(39,40)25-10-4-9-24(20-25)29(32,33)34/h4,9-14,19-20,23,36H,1-3,5-8,15-18,21H2,(H,35,38).
What are the key properties of 3-(3,4-dichlorophenyl)-N-[5-[3-[3-[[3-(trifluoromethyl)phenyl]sulfonylamino]propyl]piperidin-1-yl]pentyl]prop-2-enamide?
3-(3,4-dichlorophenyl)-N-[5-[3-[3-[[3-(trifluoromethyl)phenyl]sulfonylamino]propyl]piperidin-1-yl]pentyl]prop-2-enamide has a molecular weight of 634.59 g/mol, XLogP of 6.78, 14 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-dichlorophenyl)-N-[5-[3-[3-[[3-(trifluoromethyl)phenyl]sulfonylamino]propyl]piperidin-1-yl]pentyl]prop-2-enamide is sourced from PubChem (CID 44533732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).