3-chloro-N-cyclohexyl-4,7-difluoro-N-[[3-(4-piperazin-1-ylphenyl)phenyl]methyl]-1-benzothiophene-2-carboxamide

C32H32ClF2N3OS — CID 142391875

IUPAC3-chloro-N-cyclohexyl-4,7-difluoro-N-[[3-(4-piperazin-1-ylphenyl)phenyl]methyl]-1-benzothiophene-2-carboxamide
SMILESO=C(c1sc2c(F)ccc(F)c2c1Cl)N(Cc1cccc(-c2ccc(N3CCNCC3)cc2)c1)C1CCCCC1
InChIInChI=1S/C32H32ClF2N3OS/c33-29-28-26(34)13-14-27(35)30(28)40-31(29)32(39)38(25-7-2-1-3-8-25)20-21-5-4-6-23(19-21)22-9-11-24(12-10-22)37-17-15-36-16-18-37/h4-6,9-14,19,25,36H,1-3,7-8,15-18,20H2
InChIKeyFSRUMMFIKASFQV-UHFFFAOYSA-N
MW580.14 g/mol
LogP7.88
Rot. Bonds6

About 3-chloro-N-cyclohexyl-4,7-difluoro-N-[[3-(4-piperazin-1-ylphenyl)phenyl]methyl]-1-benzothiophene-2-carboxamide

3-chloro-N-cyclohexyl-4,7-difluoro-N-[[3-(4-piperazin-1-ylphenyl)phenyl]methyl]-1-benzothiophene-2-carboxamide (PubChem CID 142391875) has the molecular formula C32H32ClF2N3OS and a molecular weight of 580.14 g/mol. Its IUPAC name is 3-chloro-N-cyclohexyl-4,7-difluoro-N-[[3-(4-piperazin-1-ylphenyl)phenyl]methyl]-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound Name3-chloro-N-cyclohexyl-4,7-difluoro-N-[[3-(4-piperazin-1-ylphenyl)phenyl]methyl]-1-benzothiophene-2-carboxamide
PubChem CID142391875
Molecular FormulaC32H32ClF2N3OS
Molecular Weight580.14 g/mol
Exact Mass579.19
IUPAC Name3-chloro-N-cyclohexyl-4,7-difluoro-N-[[3-(4-piperazin-1-ylphenyl)phenyl]methyl]-1-benzothiophene-2-carboxamide
SMILESO=C(c1sc2c(F)ccc(F)c2c1Cl)N(Cc1cccc(-c2ccc(N3CCNCC3)cc2)c1)C1CCCCC1
InChIInChI=1S/C32H32ClF2N3OS/c33-29-28-26(34)13-14-27(35)30(28)40-31(29)32(39)38(25-7-2-1-3-8-25)20-21-5-4-6-23(19-21)22-9-11-24(12-10-22)37-17-15-36-16-18-37/h4-6,9-14,19,25,36H,1-3,7-8,15-18,20H2
InChIKeyFSRUMMFIKASFQV-UHFFFAOYSA-N
XLogP7.88
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500580.14
LogP ≤ 57.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-cyclohexyl-4,7-difluoro-N-[[3-(4-piperazin-1-ylphenyl)phenyl]methyl]-1-benzothiophene-2-carboxamide?
The IUPAC name of 3-chloro-N-cyclohexyl-4,7-difluoro-N-[[3-(4-piperazin-1-ylphenyl)phenyl]methyl]-1-benzothiophene-2-carboxamide (CID 142391875) is 3-chloro-N-cyclohexyl-4,7-difluoro-N-[[3-(4-piperazin-1-ylphenyl)phenyl]methyl]-1-benzothiophene-2-carboxamide.
What is the SMILES notation for 3-chloro-N-cyclohexyl-4,7-difluoro-N-[[3-(4-piperazin-1-ylphenyl)phenyl]methyl]-1-benzothiophene-2-carboxamide?
The canonical SMILES for 3-chloro-N-cyclohexyl-4,7-difluoro-N-[[3-(4-piperazin-1-ylphenyl)phenyl]methyl]-1-benzothiophene-2-carboxamide is O=C(c1sc2c(F)ccc(F)c2c1Cl)N(Cc1cccc(-c2ccc(N3CCNCC3)cc2)c1)C1CCCCC1.
What is the InChIKey of 3-chloro-N-cyclohexyl-4,7-difluoro-N-[[3-(4-piperazin-1-ylphenyl)phenyl]methyl]-1-benzothiophene-2-carboxamide?
The InChIKey is FSRUMMFIKASFQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H32ClF2N3OS/c33-29-28-26(34)13-14-27(35)30(28)40-31(29)32(39)38(25-7-2-1-3-8-25)20-21-5-4-6-23(19-21)22-9-11-24(12-10-22)37-17-15-36-16-18-37/h4-6,9-14,19,25,36H,1-3,7-8,15-18,20H2.
What are the key properties of 3-chloro-N-cyclohexyl-4,7-difluoro-N-[[3-(4-piperazin-1-ylphenyl)phenyl]methyl]-1-benzothiophene-2-carboxamide?
3-chloro-N-cyclohexyl-4,7-difluoro-N-[[3-(4-piperazin-1-ylphenyl)phenyl]methyl]-1-benzothiophene-2-carboxamide has a molecular weight of 580.14 g/mol, XLogP of 7.88, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-cyclohexyl-4,7-difluoro-N-[[3-(4-piperazin-1-ylphenyl)phenyl]methyl]-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 142391875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).