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

C29H36Cl2F3N3O3S — CID 44533730

IUPAC3-(3,4-dichlorophenyl)-N-[5-[4-[3-[[3-(trifluoromethyl)phenyl]sulfonylamino]propyl]piperidin-1-yl]pentyl]prop-2-enamide
SMILESO=C(C=Cc1ccc(Cl)c(Cl)c1)NCCCCCN1CCC(CCCNS(=O)(=O)c2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C29H36Cl2F3N3O3S/c30-26-11-9-23(20-27(26)31)10-12-28(38)35-15-2-1-3-17-37-18-13-22(14-19-37)6-5-16-36-41(39,40)25-8-4-7-24(21-25)29(32,33)34/h4,7-12,20-22,36H,1-3,5-6,13-19H2,(H,35,38)
InChIKeyWUOUCPPKKSJTJL-UHFFFAOYSA-N
MW634.59 g/mol
LogP6.78
Rot. Bonds14

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

3-(3,4-dichlorophenyl)-N-[5-[4-[3-[[3-(trifluoromethyl)phenyl]sulfonylamino]propyl]piperidin-1-yl]pentyl]prop-2-enamide (PubChem CID 44533730) has the molecular formula C29H36Cl2F3N3O3S and a molecular weight of 634.59 g/mol. Its IUPAC name is 3-(3,4-dichlorophenyl)-N-[5-[4-[3-[[3-(trifluoromethyl)phenyl]sulfonylamino]propyl]piperidin-1-yl]pentyl]prop-2-enamide.

Molecular Properties

Compound Name3-(3,4-dichlorophenyl)-N-[5-[4-[3-[[3-(trifluoromethyl)phenyl]sulfonylamino]propyl]piperidin-1-yl]pentyl]prop-2-enamide
PubChem CID44533730
Molecular FormulaC29H36Cl2F3N3O3S
Molecular Weight634.59 g/mol
Exact Mass633.18
IUPAC Name3-(3,4-dichlorophenyl)-N-[5-[4-[3-[[3-(trifluoromethyl)phenyl]sulfonylamino]propyl]piperidin-1-yl]pentyl]prop-2-enamide
SMILESO=C(C=Cc1ccc(Cl)c(Cl)c1)NCCCCCN1CCC(CCCNS(=O)(=O)c2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C29H36Cl2F3N3O3S/c30-26-11-9-23(20-27(26)31)10-12-28(38)35-15-2-1-3-17-37-18-13-22(14-19-37)6-5-16-36-41(39,40)25-8-4-7-24(21-25)29(32,33)34/h4,7-12,20-22,36H,1-3,5-6,13-19H2,(H,35,38)
InChIKeyWUOUCPPKKSJTJL-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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Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dichlorophenyl)-N-[5-[4-[3-[[3-(trifluoromethyl)phenyl]sulfonylamino]propyl]piperidin-1-yl]pentyl]prop-2-enamide?
The IUPAC name of 3-(3,4-dichlorophenyl)-N-[5-[4-[3-[[3-(trifluoromethyl)phenyl]sulfonylamino]propyl]piperidin-1-yl]pentyl]prop-2-enamide (CID 44533730) is 3-(3,4-dichlorophenyl)-N-[5-[4-[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-[4-[3-[[3-(trifluoromethyl)phenyl]sulfonylamino]propyl]piperidin-1-yl]pentyl]prop-2-enamide?
The canonical SMILES for 3-(3,4-dichlorophenyl)-N-[5-[4-[3-[[3-(trifluoromethyl)phenyl]sulfonylamino]propyl]piperidin-1-yl]pentyl]prop-2-enamide is O=C(C=Cc1ccc(Cl)c(Cl)c1)NCCCCCN1CCC(CCCNS(=O)(=O)c2cccc(C(F)(F)F)c2)CC1.
What is the InChIKey of 3-(3,4-dichlorophenyl)-N-[5-[4-[3-[[3-(trifluoromethyl)phenyl]sulfonylamino]propyl]piperidin-1-yl]pentyl]prop-2-enamide?
The InChIKey is WUOUCPPKKSJTJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36Cl2F3N3O3S/c30-26-11-9-23(20-27(26)31)10-12-28(38)35-15-2-1-3-17-37-18-13-22(14-19-37)6-5-16-36-41(39,40)25-8-4-7-24(21-25)29(32,33)34/h4,7-12,20-22,36H,1-3,5-6,13-19H2,(H,35,38).
What are the key properties of 3-(3,4-dichlorophenyl)-N-[5-[4-[3-[[3-(trifluoromethyl)phenyl]sulfonylamino]propyl]piperidin-1-yl]pentyl]prop-2-enamide?
3-(3,4-dichlorophenyl)-N-[5-[4-[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-[4-[3-[[3-(trifluoromethyl)phenyl]sulfonylamino]propyl]piperidin-1-yl]pentyl]prop-2-enamide is sourced from PubChem (CID 44533730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).