4-[2-chloro-6-ethenylimino-7-methylidene-8-[(2-methylimidazol-1-yl)methyl]-5H-benzo[7]annulen-5-yl]-N-[4-(difluoromethyl)phenyl]piperidine-1-carboxamide;ethane

C36H44ClF2N5O — CID 142251997

IUPAC4-[2-chloro-6-ethenylimino-7-methylidene-8-[(2-methylimidazol-1-yl)methyl]-5H-benzo[7]annulen-5-yl]-N-[4-(difluoromethyl)phenyl]piperidine-1-carboxamide;ethane
SMILESC=C/N=C1\C(=C)C(Cn2ccnc2C)=Cc2cc(Cl)ccc2C1C1CCN(C(=O)Nc2ccc(C(F)F)cc2)CC1.CC.CC
InChIInChI=1S/C32H32ClF2N5O.2C2H6/c1-4-36-30-20(2)25(19-40-16-13-37-21(40)3)17-24-18-26(33)7-10-28(24)29(30)22-11-14-39(15-12-22)32(41)38-27-8-5-23(6-9-27)31(34)35;2*1-2/h4-10,13,16-18,22,29,31H,1-2,11-12,14-15,19H2,3H3,(H,38,41);2*1-2H3/b36-30+;;
InChIKeyNNJRHEPBGDQQOJ-MINSIKMNSA-N
MW636.23 g/mol
LogP10.10
Rot. Bonds6

About 4-[2-chloro-6-ethenylimino-7-methylidene-8-[(2-methylimidazol-1-yl)methyl]-5H-benzo[7]annulen-5-yl]-N-[4-(difluoromethyl)phenyl]piperidine-1-carboxamide;ethane

4-[2-chloro-6-ethenylimino-7-methylidene-8-[(2-methylimidazol-1-yl)methyl]-5H-benzo[7]annulen-5-yl]-N-[4-(difluoromethyl)phenyl]piperidine-1-carboxamide;ethane (PubChem CID 142251997) has the molecular formula C36H44ClF2N5O and a molecular weight of 636.23 g/mol. Its IUPAC name is 4-[2-chloro-6-ethenylimino-7-methylidene-8-[(2-methylimidazol-1-yl)methyl]-5H-benzo[7]annulen-5-yl]-N-[4-(difluoromethyl)phenyl]piperidine-1-carboxamide;ethane.

Molecular Properties

Compound Name4-[2-chloro-6-ethenylimino-7-methylidene-8-[(2-methylimidazol-1-yl)methyl]-5H-benzo[7]annulen-5-yl]-N-[4-(difluoromethyl)phenyl]piperidine-1-carboxamide;ethane
PubChem CID142251997
Molecular FormulaC36H44ClF2N5O
Molecular Weight636.23 g/mol
Exact Mass635.32
IUPAC Name4-[2-chloro-6-ethenylimino-7-methylidene-8-[(2-methylimidazol-1-yl)methyl]-5H-benzo[7]annulen-5-yl]-N-[4-(difluoromethyl)phenyl]piperidine-1-carboxamide;ethane
SMILESC=C/N=C1\C(=C)C(Cn2ccnc2C)=Cc2cc(Cl)ccc2C1C1CCN(C(=O)Nc2ccc(C(F)F)cc2)CC1.CC.CC
InChIInChI=1S/C32H32ClF2N5O.2C2H6/c1-4-36-30-20(2)25(19-40-16-13-37-21(40)3)17-24-18-26(33)7-10-28(24)29(30)22-11-14-39(15-12-22)32(41)38-27-8-5-23(6-9-27)31(34)35;2*1-2/h4-10,13,16-18,22,29,31H,1-2,11-12,14-15,19H2,3H3,(H,38,41);2*1-2H3/b36-30+;;
InChIKeyNNJRHEPBGDQQOJ-MINSIKMNSA-N
XLogP10.10
TPSA62.52 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500636.23
LogP ≤ 510.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze 4-[2-chloro-6-ethenylimino-7-methylidene-8-[(2-methylimidazol-1-yl)methyl]-5H-benzo[7]annulen-5-yl]-N-[4-(difluoromethyl)phenyl]piperidine-1-carboxamide;ethane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[2-chloro-6-ethenylimino-7-methylidene-8-[(2-methylimidazol-1-yl)methyl]-5H-benzo[7]annulen-5-yl]-N-[4-(difluoromethyl)phenyl]piperidine-1-carboxamide;ethane?
The IUPAC name of 4-[2-chloro-6-ethenylimino-7-methylidene-8-[(2-methylimidazol-1-yl)methyl]-5H-benzo[7]annulen-5-yl]-N-[4-(difluoromethyl)phenyl]piperidine-1-carboxamide;ethane (CID 142251997) is 4-[2-chloro-6-ethenylimino-7-methylidene-8-[(2-methylimidazol-1-yl)methyl]-5H-benzo[7]annulen-5-yl]-N-[4-(difluoromethyl)phenyl]piperidine-1-carboxamide;ethane.
What is the SMILES notation for 4-[2-chloro-6-ethenylimino-7-methylidene-8-[(2-methylimidazol-1-yl)methyl]-5H-benzo[7]annulen-5-yl]-N-[4-(difluoromethyl)phenyl]piperidine-1-carboxamide;ethane?
The canonical SMILES for 4-[2-chloro-6-ethenylimino-7-methylidene-8-[(2-methylimidazol-1-yl)methyl]-5H-benzo[7]annulen-5-yl]-N-[4-(difluoromethyl)phenyl]piperidine-1-carboxamide;ethane is C=C/N=C1\C(=C)C(Cn2ccnc2C)=Cc2cc(Cl)ccc2C1C1CCN(C(=O)Nc2ccc(C(F)F)cc2)CC1.CC.CC.
What is the InChIKey of 4-[2-chloro-6-ethenylimino-7-methylidene-8-[(2-methylimidazol-1-yl)methyl]-5H-benzo[7]annulen-5-yl]-N-[4-(difluoromethyl)phenyl]piperidine-1-carboxamide;ethane?
The InChIKey is NNJRHEPBGDQQOJ-MINSIKMNSA-N. The full InChI is InChI=1S/C32H32ClF2N5O.2C2H6/c1-4-36-30-20(2)25(19-40-16-13-37-21(40)3)17-24-18-26(33)7-10-28(24)29(30)22-11-14-39(15-12-22)32(41)38-27-8-5-23(6-9-27)31(34)35;2*1-2/h4-10,13,16-18,22,29,31H,1-2,11-12,14-15,19H2,3H3,(H,38,41);2*1-2H3/b36-30+;;.
What are the key properties of 4-[2-chloro-6-ethenylimino-7-methylidene-8-[(2-methylimidazol-1-yl)methyl]-5H-benzo[7]annulen-5-yl]-N-[4-(difluoromethyl)phenyl]piperidine-1-carboxamide;ethane?
4-[2-chloro-6-ethenylimino-7-methylidene-8-[(2-methylimidazol-1-yl)methyl]-5H-benzo[7]annulen-5-yl]-N-[4-(difluoromethyl)phenyl]piperidine-1-carboxamide;ethane has a molecular weight of 636.23 g/mol, XLogP of 10.10, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-chloro-6-ethenylimino-7-methylidene-8-[(2-methylimidazol-1-yl)methyl]-5H-benzo[7]annulen-5-yl]-N-[4-(difluoromethyl)phenyl]piperidine-1-carboxamide;ethane is sourced from PubChem (CID 142251997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).