(3E)-3-[1-[5-chloro-3-[4-chloro-3-(trifluoromethyl)phenyl]-2-methylphenyl]ethylidene]piperidin-2-one

C21H18Cl2F3NO — CID 126661059

IUPAC(3E)-3-[1-[5-chloro-3-[4-chloro-3-(trifluoromethyl)phenyl]-2-methylphenyl]ethylidene]piperidin-2-one
SMILESC/C(=C1/CCCNC1=O)c1cc(Cl)cc(-c2ccc(Cl)c(C(F)(F)F)c2)c1C
InChIInChI=1S/C21H18Cl2F3NO/c1-11(15-4-3-7-27-20(15)28)16-9-14(22)10-17(12(16)2)13-5-6-19(23)18(8-13)21(24,25)26/h5-6,8-10H,3-4,7H2,1-2H3,(H,27,28)/b15-11+
InChIKeyPJEHHWCQTWYWEX-RVDMUPIBSA-N
MW428.28 g/mol
LogP6.67
Rot. Bonds2

About (3E)-3-[1-[5-chloro-3-[4-chloro-3-(trifluoromethyl)phenyl]-2-methylphenyl]ethylidene]piperidin-2-one

(3E)-3-[1-[5-chloro-3-[4-chloro-3-(trifluoromethyl)phenyl]-2-methylphenyl]ethylidene]piperidin-2-one (PubChem CID 126661059) has the molecular formula C21H18Cl2F3NO and a molecular weight of 428.28 g/mol. Its IUPAC name is (3E)-3-[1-[5-chloro-3-[4-chloro-3-(trifluoromethyl)phenyl]-2-methylphenyl]ethylidene]piperidin-2-one.

Molecular Properties

Compound Name(3E)-3-[1-[5-chloro-3-[4-chloro-3-(trifluoromethyl)phenyl]-2-methylphenyl]ethylidene]piperidin-2-one
PubChem CID126661059
Molecular FormulaC21H18Cl2F3NO
Molecular Weight428.28 g/mol
Exact Mass427.07
IUPAC Name(3E)-3-[1-[5-chloro-3-[4-chloro-3-(trifluoromethyl)phenyl]-2-methylphenyl]ethylidene]piperidin-2-one
SMILESC/C(=C1/CCCNC1=O)c1cc(Cl)cc(-c2ccc(Cl)c(C(F)(F)F)c2)c1C
InChIInChI=1S/C21H18Cl2F3NO/c1-11(15-4-3-7-27-20(15)28)16-9-14(22)10-17(12(16)2)13-5-6-19(23)18(8-13)21(24,25)26/h5-6,8-10H,3-4,7H2,1-2H3,(H,27,28)/b15-11+
InChIKeyPJEHHWCQTWYWEX-RVDMUPIBSA-N
XLogP6.67
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.28
LogP ≤ 56.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3E)-3-[1-[5-chloro-3-[4-chloro-3-(trifluoromethyl)phenyl]-2-methylphenyl]ethylidene]piperidin-2-one?
The IUPAC name of (3E)-3-[1-[5-chloro-3-[4-chloro-3-(trifluoromethyl)phenyl]-2-methylphenyl]ethylidene]piperidin-2-one (CID 126661059) is (3E)-3-[1-[5-chloro-3-[4-chloro-3-(trifluoromethyl)phenyl]-2-methylphenyl]ethylidene]piperidin-2-one.
What is the SMILES notation for (3E)-3-[1-[5-chloro-3-[4-chloro-3-(trifluoromethyl)phenyl]-2-methylphenyl]ethylidene]piperidin-2-one?
The canonical SMILES for (3E)-3-[1-[5-chloro-3-[4-chloro-3-(trifluoromethyl)phenyl]-2-methylphenyl]ethylidene]piperidin-2-one is C/C(=C1/CCCNC1=O)c1cc(Cl)cc(-c2ccc(Cl)c(C(F)(F)F)c2)c1C.
What is the InChIKey of (3E)-3-[1-[5-chloro-3-[4-chloro-3-(trifluoromethyl)phenyl]-2-methylphenyl]ethylidene]piperidin-2-one?
The InChIKey is PJEHHWCQTWYWEX-RVDMUPIBSA-N. The full InChI is InChI=1S/C21H18Cl2F3NO/c1-11(15-4-3-7-27-20(15)28)16-9-14(22)10-17(12(16)2)13-5-6-19(23)18(8-13)21(24,25)26/h5-6,8-10H,3-4,7H2,1-2H3,(H,27,28)/b15-11+.
What are the key properties of (3E)-3-[1-[5-chloro-3-[4-chloro-3-(trifluoromethyl)phenyl]-2-methylphenyl]ethylidene]piperidin-2-one?
(3E)-3-[1-[5-chloro-3-[4-chloro-3-(trifluoromethyl)phenyl]-2-methylphenyl]ethylidene]piperidin-2-one has a molecular weight of 428.28 g/mol, XLogP of 6.67, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-3-[1-[5-chloro-3-[4-chloro-3-(trifluoromethyl)phenyl]-2-methylphenyl]ethylidene]piperidin-2-one is sourced from PubChem (CID 126661059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).