N-[4-[3-[[1-(3-chloro-1-benzothiophen-2-yl)ethenyl-cyclohexylamino]methyl]-4-fluorophenyl]phenyl]formamide

C30H28ClFN2OS — CID 89271857

IUPACN-[4-[3-[[1-(3-chloro-1-benzothiophen-2-yl)ethenyl-cyclohexylamino]methyl]-4-fluorophenyl]phenyl]formamide
SMILESC=C(c1sc2ccccc2c1Cl)N(Cc1cc(-c2ccc(NC=O)cc2)ccc1F)C1CCCCC1
InChIInChI=1S/C30H28ClFN2OS/c1-20(30-29(31)26-9-5-6-10-28(26)36-30)34(25-7-3-2-4-8-25)18-23-17-22(13-16-27(23)32)21-11-14-24(15-12-21)33-19-35/h5-6,9-17,19,25H,1-4,7-8,18H2,(H,33,35)
InChIKeyJGZZHYLWPCBLJO-UHFFFAOYSA-N
MW519.09 g/mol
LogP8.73
Rot. Bonds8

About N-[4-[3-[[1-(3-chloro-1-benzothiophen-2-yl)ethenyl-cyclohexylamino]methyl]-4-fluorophenyl]phenyl]formamide

N-[4-[3-[[1-(3-chloro-1-benzothiophen-2-yl)ethenyl-cyclohexylamino]methyl]-4-fluorophenyl]phenyl]formamide (PubChem CID 89271857) has the molecular formula C30H28ClFN2OS and a molecular weight of 519.09 g/mol. Its IUPAC name is N-[4-[3-[[1-(3-chloro-1-benzothiophen-2-yl)ethenyl-cyclohexylamino]methyl]-4-fluorophenyl]phenyl]formamide.

Molecular Properties

Compound NameN-[4-[3-[[1-(3-chloro-1-benzothiophen-2-yl)ethenyl-cyclohexylamino]methyl]-4-fluorophenyl]phenyl]formamide
PubChem CID89271857
Molecular FormulaC30H28ClFN2OS
Molecular Weight519.09 g/mol
Exact Mass518.16
IUPAC NameN-[4-[3-[[1-(3-chloro-1-benzothiophen-2-yl)ethenyl-cyclohexylamino]methyl]-4-fluorophenyl]phenyl]formamide
SMILESC=C(c1sc2ccccc2c1Cl)N(Cc1cc(-c2ccc(NC=O)cc2)ccc1F)C1CCCCC1
InChIInChI=1S/C30H28ClFN2OS/c1-20(30-29(31)26-9-5-6-10-28(26)36-30)34(25-7-3-2-4-8-25)18-23-17-22(13-16-27(23)32)21-11-14-24(15-12-21)33-19-35/h5-6,9-17,19,25H,1-4,7-8,18H2,(H,33,35)
InChIKeyJGZZHYLWPCBLJO-UHFFFAOYSA-N
XLogP8.73
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.09
LogP ≤ 58.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[4-[3-[[1-(3-chloro-1-benzothiophen-2-yl)ethenyl-cyclohexylamino]methyl]-4-fluorophenyl]phenyl]formamide?
The IUPAC name of N-[4-[3-[[1-(3-chloro-1-benzothiophen-2-yl)ethenyl-cyclohexylamino]methyl]-4-fluorophenyl]phenyl]formamide (CID 89271857) is N-[4-[3-[[1-(3-chloro-1-benzothiophen-2-yl)ethenyl-cyclohexylamino]methyl]-4-fluorophenyl]phenyl]formamide.
What is the SMILES notation for N-[4-[3-[[1-(3-chloro-1-benzothiophen-2-yl)ethenyl-cyclohexylamino]methyl]-4-fluorophenyl]phenyl]formamide?
The canonical SMILES for N-[4-[3-[[1-(3-chloro-1-benzothiophen-2-yl)ethenyl-cyclohexylamino]methyl]-4-fluorophenyl]phenyl]formamide is C=C(c1sc2ccccc2c1Cl)N(Cc1cc(-c2ccc(NC=O)cc2)ccc1F)C1CCCCC1.
What is the InChIKey of N-[4-[3-[[1-(3-chloro-1-benzothiophen-2-yl)ethenyl-cyclohexylamino]methyl]-4-fluorophenyl]phenyl]formamide?
The InChIKey is JGZZHYLWPCBLJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28ClFN2OS/c1-20(30-29(31)26-9-5-6-10-28(26)36-30)34(25-7-3-2-4-8-25)18-23-17-22(13-16-27(23)32)21-11-14-24(15-12-21)33-19-35/h5-6,9-17,19,25H,1-4,7-8,18H2,(H,33,35).
What are the key properties of N-[4-[3-[[1-(3-chloro-1-benzothiophen-2-yl)ethenyl-cyclohexylamino]methyl]-4-fluorophenyl]phenyl]formamide?
N-[4-[3-[[1-(3-chloro-1-benzothiophen-2-yl)ethenyl-cyclohexylamino]methyl]-4-fluorophenyl]phenyl]formamide has a molecular weight of 519.09 g/mol, XLogP of 8.73, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[3-[[1-(3-chloro-1-benzothiophen-2-yl)ethenyl-cyclohexylamino]methyl]-4-fluorophenyl]phenyl]formamide is sourced from PubChem (CID 89271857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).