1-(4-chlorophenyl)-N-[1-[5-[[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]amino]pentyl]piperidin-4-yl]-N-methylcyclopropane-1-carboxamide

C30H36Cl3N3O2 — CID 44534187

IUPAC1-(4-chlorophenyl)-N-[1-[5-[[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]amino]pentyl]piperidin-4-yl]-N-methylcyclopropane-1-carboxamide
SMILESCN(C(=O)C1(c2ccc(Cl)cc2)CC1)C1CCN(CCCCCNC(=O)/C=C/c2ccc(Cl)c(Cl)c2)CC1
InChIInChI=1S/C30H36Cl3N3O2/c1-35(29(38)30(15-16-30)23-7-9-24(31)10-8-23)25-13-19-36(20-14-25)18-4-2-3-17-34-28(37)12-6-22-5-11-26(32)27(33)21-22/h5-12,21,25H,2-4,13-20H2,1H3,(H,34,37)/b12-6+
InChIKeyWCDWFONYUJKLEY-WUXMJOGZSA-N
MW577.00 g/mol
LogP6.60
Rot. Bonds11

About 1-(4-chlorophenyl)-N-[1-[5-[[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]amino]pentyl]piperidin-4-yl]-N-methylcyclopropane-1-carboxamide

1-(4-chlorophenyl)-N-[1-[5-[[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]amino]pentyl]piperidin-4-yl]-N-methylcyclopropane-1-carboxamide (PubChem CID 44534187) has the molecular formula C30H36Cl3N3O2 and a molecular weight of 577.00 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-N-[1-[5-[[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]amino]pentyl]piperidin-4-yl]-N-methylcyclopropane-1-carboxamide.

Molecular Properties

Compound Name1-(4-chlorophenyl)-N-[1-[5-[[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]amino]pentyl]piperidin-4-yl]-N-methylcyclopropane-1-carboxamide
PubChem CID44534187
Molecular FormulaC30H36Cl3N3O2
Molecular Weight577.00 g/mol
Exact Mass575.19
IUPAC Name1-(4-chlorophenyl)-N-[1-[5-[[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]amino]pentyl]piperidin-4-yl]-N-methylcyclopropane-1-carboxamide
SMILESCN(C(=O)C1(c2ccc(Cl)cc2)CC1)C1CCN(CCCCCNC(=O)/C=C/c2ccc(Cl)c(Cl)c2)CC1
InChIInChI=1S/C30H36Cl3N3O2/c1-35(29(38)30(15-16-30)23-7-9-24(31)10-8-23)25-13-19-36(20-14-25)18-4-2-3-17-34-28(37)12-6-22-5-11-26(32)27(33)21-22/h5-12,21,25H,2-4,13-20H2,1H3,(H,34,37)/b12-6+
InChIKeyWCDWFONYUJKLEY-WUXMJOGZSA-N
XLogP6.60
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500577.00
LogP ≤ 56.60
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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Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-N-[1-[5-[[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]amino]pentyl]piperidin-4-yl]-N-methylcyclopropane-1-carboxamide?
The IUPAC name of 1-(4-chlorophenyl)-N-[1-[5-[[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]amino]pentyl]piperidin-4-yl]-N-methylcyclopropane-1-carboxamide (CID 44534187) is 1-(4-chlorophenyl)-N-[1-[5-[[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]amino]pentyl]piperidin-4-yl]-N-methylcyclopropane-1-carboxamide.
What is the SMILES notation for 1-(4-chlorophenyl)-N-[1-[5-[[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]amino]pentyl]piperidin-4-yl]-N-methylcyclopropane-1-carboxamide?
The canonical SMILES for 1-(4-chlorophenyl)-N-[1-[5-[[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]amino]pentyl]piperidin-4-yl]-N-methylcyclopropane-1-carboxamide is CN(C(=O)C1(c2ccc(Cl)cc2)CC1)C1CCN(CCCCCNC(=O)/C=C/c2ccc(Cl)c(Cl)c2)CC1.
What is the InChIKey of 1-(4-chlorophenyl)-N-[1-[5-[[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]amino]pentyl]piperidin-4-yl]-N-methylcyclopropane-1-carboxamide?
The InChIKey is WCDWFONYUJKLEY-WUXMJOGZSA-N. The full InChI is InChI=1S/C30H36Cl3N3O2/c1-35(29(38)30(15-16-30)23-7-9-24(31)10-8-23)25-13-19-36(20-14-25)18-4-2-3-17-34-28(37)12-6-22-5-11-26(32)27(33)21-22/h5-12,21,25H,2-4,13-20H2,1H3,(H,34,37)/b12-6+.
What are the key properties of 1-(4-chlorophenyl)-N-[1-[5-[[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]amino]pentyl]piperidin-4-yl]-N-methylcyclopropane-1-carboxamide?
1-(4-chlorophenyl)-N-[1-[5-[[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]amino]pentyl]piperidin-4-yl]-N-methylcyclopropane-1-carboxamide has a molecular weight of 577.00 g/mol, XLogP of 6.60, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-N-[1-[5-[[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]amino]pentyl]piperidin-4-yl]-N-methylcyclopropane-1-carboxamide is sourced from PubChem (CID 44534187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).