4-[6-[[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]amino]hexyl]-N-[4-(trifluoromethyl)phenyl]piperazine-1-carboxamide

C27H31Cl2F3N4O2 — CID 44529251

IUPAC4-[6-[[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]amino]hexyl]-N-[4-(trifluoromethyl)phenyl]piperazine-1-carboxamide
SMILESO=C(/C=C/c1ccc(Cl)c(Cl)c1)NCCCCCCN1CCN(C(=O)Nc2ccc(C(F)(F)F)cc2)CC1
InChIInChI=1S/C27H31Cl2F3N4O2/c28-23-11-5-20(19-24(23)29)6-12-25(37)33-13-3-1-2-4-14-35-15-17-36(18-16-35)26(38)34-22-9-7-21(8-10-22)27(30,31)32/h5-12,19H,1-4,13-18H2,(H,33,37)(H,34,38)/b12-6+
InChIKeyOFVSQCJEUHXQPB-WUXMJOGZSA-N
MW571.47 g/mol
LogP6.55
Rot. Bonds10

About 4-[6-[[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]amino]hexyl]-N-[4-(trifluoromethyl)phenyl]piperazine-1-carboxamide

4-[6-[[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]amino]hexyl]-N-[4-(trifluoromethyl)phenyl]piperazine-1-carboxamide (PubChem CID 44529251) has the molecular formula C27H31Cl2F3N4O2 and a molecular weight of 571.47 g/mol. Its IUPAC name is 4-[6-[[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]amino]hexyl]-N-[4-(trifluoromethyl)phenyl]piperazine-1-carboxamide.

Molecular Properties

Compound Name4-[6-[[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]amino]hexyl]-N-[4-(trifluoromethyl)phenyl]piperazine-1-carboxamide
PubChem CID44529251
Molecular FormulaC27H31Cl2F3N4O2
Molecular Weight571.47 g/mol
Exact Mass570.18
IUPAC Name4-[6-[[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]amino]hexyl]-N-[4-(trifluoromethyl)phenyl]piperazine-1-carboxamide
SMILESO=C(/C=C/c1ccc(Cl)c(Cl)c1)NCCCCCCN1CCN(C(=O)Nc2ccc(C(F)(F)F)cc2)CC1
InChIInChI=1S/C27H31Cl2F3N4O2/c28-23-11-5-20(19-24(23)29)6-12-25(37)33-13-3-1-2-4-14-35-15-17-36(18-16-35)26(38)34-22-9-7-21(8-10-22)27(30,31)32/h5-12,19H,1-4,13-18H2,(H,33,37)(H,34,38)/b12-6+
InChIKeyOFVSQCJEUHXQPB-WUXMJOGZSA-N
XLogP6.55
TPSA64.68 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500571.47
LogP ≤ 56.55
H-Bond Donors ≤ 52
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 4-[6-[[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]amino]hexyl]-N-[4-(trifluoromethyl)phenyl]piperazine-1-carboxamide?
The IUPAC name of 4-[6-[[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]amino]hexyl]-N-[4-(trifluoromethyl)phenyl]piperazine-1-carboxamide (CID 44529251) is 4-[6-[[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]amino]hexyl]-N-[4-(trifluoromethyl)phenyl]piperazine-1-carboxamide.
What is the SMILES notation for 4-[6-[[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]amino]hexyl]-N-[4-(trifluoromethyl)phenyl]piperazine-1-carboxamide?
The canonical SMILES for 4-[6-[[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]amino]hexyl]-N-[4-(trifluoromethyl)phenyl]piperazine-1-carboxamide is O=C(/C=C/c1ccc(Cl)c(Cl)c1)NCCCCCCN1CCN(C(=O)Nc2ccc(C(F)(F)F)cc2)CC1.
What is the InChIKey of 4-[6-[[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]amino]hexyl]-N-[4-(trifluoromethyl)phenyl]piperazine-1-carboxamide?
The InChIKey is OFVSQCJEUHXQPB-WUXMJOGZSA-N. The full InChI is InChI=1S/C27H31Cl2F3N4O2/c28-23-11-5-20(19-24(23)29)6-12-25(37)33-13-3-1-2-4-14-35-15-17-36(18-16-35)26(38)34-22-9-7-21(8-10-22)27(30,31)32/h5-12,19H,1-4,13-18H2,(H,33,37)(H,34,38)/b12-6+.
What are the key properties of 4-[6-[[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]amino]hexyl]-N-[4-(trifluoromethyl)phenyl]piperazine-1-carboxamide?
4-[6-[[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]amino]hexyl]-N-[4-(trifluoromethyl)phenyl]piperazine-1-carboxamide has a molecular weight of 571.47 g/mol, XLogP of 6.55, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-[[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]amino]hexyl]-N-[4-(trifluoromethyl)phenyl]piperazine-1-carboxamide is sourced from PubChem (CID 44529251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).