4-[2-[2-(4-chlorophenyl)-5,6,7,8-tetrahydro-4H-cyclohepta[c]pyrazol-3-yl]-2-cyclohexylethoxy]-3-fluoro-N-methylaniline

C29H35ClFN3O — CID 123569619

IUPAC4-[2-[2-(4-chlorophenyl)-5,6,7,8-tetrahydro-4H-cyclohepta[c]pyrazol-3-yl]-2-cyclohexylethoxy]-3-fluoro-N-methylaniline
SMILESCNc1ccc(OCC(c2c3c(nn2-c2ccc(Cl)cc2)CCCCC3)C2CCCCC2)c(F)c1
InChIInChI=1S/C29H35ClFN3O/c1-32-22-14-17-28(26(31)18-22)35-19-25(20-8-4-2-5-9-20)29-24-10-6-3-7-11-27(24)33-34(29)23-15-12-21(30)13-16-23/h12-18,20,25,32H,2-11,19H2,1H3
InChIKeyRMFLSCLLIBRXDR-UHFFFAOYSA-N
MW496.07 g/mol
LogP7.72
Rot. Bonds7

About 4-[2-[2-(4-chlorophenyl)-5,6,7,8-tetrahydro-4H-cyclohepta[c]pyrazol-3-yl]-2-cyclohexylethoxy]-3-fluoro-N-methylaniline

4-[2-[2-(4-chlorophenyl)-5,6,7,8-tetrahydro-4H-cyclohepta[c]pyrazol-3-yl]-2-cyclohexylethoxy]-3-fluoro-N-methylaniline (PubChem CID 123569619) has the molecular formula C29H35ClFN3O and a molecular weight of 496.07 g/mol. Its IUPAC name is 4-[2-[2-(4-chlorophenyl)-5,6,7,8-tetrahydro-4H-cyclohepta[c]pyrazol-3-yl]-2-cyclohexylethoxy]-3-fluoro-N-methylaniline.

Molecular Properties

Compound Name4-[2-[2-(4-chlorophenyl)-5,6,7,8-tetrahydro-4H-cyclohepta[c]pyrazol-3-yl]-2-cyclohexylethoxy]-3-fluoro-N-methylaniline
PubChem CID123569619
Molecular FormulaC29H35ClFN3O
Molecular Weight496.07 g/mol
Exact Mass495.25
IUPAC Name4-[2-[2-(4-chlorophenyl)-5,6,7,8-tetrahydro-4H-cyclohepta[c]pyrazol-3-yl]-2-cyclohexylethoxy]-3-fluoro-N-methylaniline
SMILESCNc1ccc(OCC(c2c3c(nn2-c2ccc(Cl)cc2)CCCCC3)C2CCCCC2)c(F)c1
InChIInChI=1S/C29H35ClFN3O/c1-32-22-14-17-28(26(31)18-22)35-19-25(20-8-4-2-5-9-20)29-24-10-6-3-7-11-27(24)33-34(29)23-15-12-21(30)13-16-23/h12-18,20,25,32H,2-11,19H2,1H3
InChIKeyRMFLSCLLIBRXDR-UHFFFAOYSA-N
XLogP7.72
TPSA39.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.07
LogP ≤ 57.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[2-(4-chlorophenyl)-5,6,7,8-tetrahydro-4H-cyclohepta[c]pyrazol-3-yl]-2-cyclohexylethoxy]-3-fluoro-N-methylaniline?
The IUPAC name of 4-[2-[2-(4-chlorophenyl)-5,6,7,8-tetrahydro-4H-cyclohepta[c]pyrazol-3-yl]-2-cyclohexylethoxy]-3-fluoro-N-methylaniline (CID 123569619) is 4-[2-[2-(4-chlorophenyl)-5,6,7,8-tetrahydro-4H-cyclohepta[c]pyrazol-3-yl]-2-cyclohexylethoxy]-3-fluoro-N-methylaniline.
What is the SMILES notation for 4-[2-[2-(4-chlorophenyl)-5,6,7,8-tetrahydro-4H-cyclohepta[c]pyrazol-3-yl]-2-cyclohexylethoxy]-3-fluoro-N-methylaniline?
The canonical SMILES for 4-[2-[2-(4-chlorophenyl)-5,6,7,8-tetrahydro-4H-cyclohepta[c]pyrazol-3-yl]-2-cyclohexylethoxy]-3-fluoro-N-methylaniline is CNc1ccc(OCC(c2c3c(nn2-c2ccc(Cl)cc2)CCCCC3)C2CCCCC2)c(F)c1.
What is the InChIKey of 4-[2-[2-(4-chlorophenyl)-5,6,7,8-tetrahydro-4H-cyclohepta[c]pyrazol-3-yl]-2-cyclohexylethoxy]-3-fluoro-N-methylaniline?
The InChIKey is RMFLSCLLIBRXDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35ClFN3O/c1-32-22-14-17-28(26(31)18-22)35-19-25(20-8-4-2-5-9-20)29-24-10-6-3-7-11-27(24)33-34(29)23-15-12-21(30)13-16-23/h12-18,20,25,32H,2-11,19H2,1H3.
What are the key properties of 4-[2-[2-(4-chlorophenyl)-5,6,7,8-tetrahydro-4H-cyclohepta[c]pyrazol-3-yl]-2-cyclohexylethoxy]-3-fluoro-N-methylaniline?
4-[2-[2-(4-chlorophenyl)-5,6,7,8-tetrahydro-4H-cyclohepta[c]pyrazol-3-yl]-2-cyclohexylethoxy]-3-fluoro-N-methylaniline has a molecular weight of 496.07 g/mol, XLogP of 7.72, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[2-(4-chlorophenyl)-5,6,7,8-tetrahydro-4H-cyclohepta[c]pyrazol-3-yl]-2-cyclohexylethoxy]-3-fluoro-N-methylaniline is sourced from PubChem (CID 123569619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).