(E)-N-[3-chloro-4-[(4-methylpiperidin-1-yl)methyl]phenyl]-3-[2-chloro-4-(trifluoromethyl)phenyl]prop-2-enamide

C23H23Cl2F3N2O — CID 59691545

IUPAC(E)-N-[3-chloro-4-[(4-methylpiperidin-1-yl)methyl]phenyl]-3-[2-chloro-4-(trifluoromethyl)phenyl]prop-2-enamide
SMILESCC1CCN(Cc2ccc(NC(=O)/C=C/c3ccc(C(F)(F)F)cc3Cl)cc2Cl)CC1
InChIInChI=1S/C23H23Cl2F3N2O/c1-15-8-10-30(11-9-15)14-17-3-6-19(13-21(17)25)29-22(31)7-4-16-2-5-18(12-20(16)24)23(26,27)28/h2-7,12-13,15H,8-11,14H2,1H3,(H,29,31)/b7-4+
InChIKeyACGPJODPKALIRX-QPJJXVBHSA-N
MW471.35 g/mol
LogP6.90
Rot. Bonds5

About (E)-N-[3-chloro-4-[(4-methylpiperidin-1-yl)methyl]phenyl]-3-[2-chloro-4-(trifluoromethyl)phenyl]prop-2-enamide

(E)-N-[3-chloro-4-[(4-methylpiperidin-1-yl)methyl]phenyl]-3-[2-chloro-4-(trifluoromethyl)phenyl]prop-2-enamide (PubChem CID 59691545) has the molecular formula C23H23Cl2F3N2O and a molecular weight of 471.35 g/mol. Its IUPAC name is (E)-N-[3-chloro-4-[(4-methylpiperidin-1-yl)methyl]phenyl]-3-[2-chloro-4-(trifluoromethyl)phenyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[3-chloro-4-[(4-methylpiperidin-1-yl)methyl]phenyl]-3-[2-chloro-4-(trifluoromethyl)phenyl]prop-2-enamide
PubChem CID59691545
Molecular FormulaC23H23Cl2F3N2O
Molecular Weight471.35 g/mol
Exact Mass470.11
IUPAC Name(E)-N-[3-chloro-4-[(4-methylpiperidin-1-yl)methyl]phenyl]-3-[2-chloro-4-(trifluoromethyl)phenyl]prop-2-enamide
SMILESCC1CCN(Cc2ccc(NC(=O)/C=C/c3ccc(C(F)(F)F)cc3Cl)cc2Cl)CC1
InChIInChI=1S/C23H23Cl2F3N2O/c1-15-8-10-30(11-9-15)14-17-3-6-19(13-21(17)25)29-22(31)7-4-16-2-5-18(12-20(16)24)23(26,27)28/h2-7,12-13,15H,8-11,14H2,1H3,(H,29,31)/b7-4+
InChIKeyACGPJODPKALIRX-QPJJXVBHSA-N
XLogP6.90
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.35
LogP ≤ 56.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 (E)-N-[3-chloro-4-[(4-methylpiperidin-1-yl)methyl]phenyl]-3-[2-chloro-4-(trifluoromethyl)phenyl]prop-2-enamide?
The IUPAC name of (E)-N-[3-chloro-4-[(4-methylpiperidin-1-yl)methyl]phenyl]-3-[2-chloro-4-(trifluoromethyl)phenyl]prop-2-enamide (CID 59691545) is (E)-N-[3-chloro-4-[(4-methylpiperidin-1-yl)methyl]phenyl]-3-[2-chloro-4-(trifluoromethyl)phenyl]prop-2-enamide.
What is the SMILES notation for (E)-N-[3-chloro-4-[(4-methylpiperidin-1-yl)methyl]phenyl]-3-[2-chloro-4-(trifluoromethyl)phenyl]prop-2-enamide?
The canonical SMILES for (E)-N-[3-chloro-4-[(4-methylpiperidin-1-yl)methyl]phenyl]-3-[2-chloro-4-(trifluoromethyl)phenyl]prop-2-enamide is CC1CCN(Cc2ccc(NC(=O)/C=C/c3ccc(C(F)(F)F)cc3Cl)cc2Cl)CC1.
What is the InChIKey of (E)-N-[3-chloro-4-[(4-methylpiperidin-1-yl)methyl]phenyl]-3-[2-chloro-4-(trifluoromethyl)phenyl]prop-2-enamide?
The InChIKey is ACGPJODPKALIRX-QPJJXVBHSA-N. The full InChI is InChI=1S/C23H23Cl2F3N2O/c1-15-8-10-30(11-9-15)14-17-3-6-19(13-21(17)25)29-22(31)7-4-16-2-5-18(12-20(16)24)23(26,27)28/h2-7,12-13,15H,8-11,14H2,1H3,(H,29,31)/b7-4+.
What are the key properties of (E)-N-[3-chloro-4-[(4-methylpiperidin-1-yl)methyl]phenyl]-3-[2-chloro-4-(trifluoromethyl)phenyl]prop-2-enamide?
(E)-N-[3-chloro-4-[(4-methylpiperidin-1-yl)methyl]phenyl]-3-[2-chloro-4-(trifluoromethyl)phenyl]prop-2-enamide has a molecular weight of 471.35 g/mol, XLogP of 6.90, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[3-chloro-4-[(4-methylpiperidin-1-yl)methyl]phenyl]-3-[2-chloro-4-(trifluoromethyl)phenyl]prop-2-enamide is sourced from PubChem (CID 59691545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).