[4-hydroxy-3-[(4-methylpiperazin-1-yl)methyl]-4-naphthalen-2-ylcyclohexyl] 2,6-difluorobenzoate

C29H32F2N2O3 — CID 69134779

IUPAC[4-hydroxy-3-[(4-methylpiperazin-1-yl)methyl]-4-naphthalen-2-ylcyclohexyl] 2,6-difluorobenzoate
SMILESCN1CCN(CC2CC(OC(=O)c3c(F)cccc3F)CCC2(O)c2ccc3ccccc3c2)CC1
InChIInChI=1S/C29H32F2N2O3/c1-32-13-15-33(16-14-32)19-23-18-24(36-28(34)27-25(30)7-4-8-26(27)31)11-12-29(23,35)22-10-9-20-5-2-3-6-21(20)17-22/h2-10,17,23-24,35H,11-16,18-19H2,1H3
InChIKeyKIPGAWHUHKIEIN-UHFFFAOYSA-N
MW494.58 g/mol
LogP4.58
Rot. Bonds5

About [4-hydroxy-3-[(4-methylpiperazin-1-yl)methyl]-4-naphthalen-2-ylcyclohexyl] 2,6-difluorobenzoate

[4-hydroxy-3-[(4-methylpiperazin-1-yl)methyl]-4-naphthalen-2-ylcyclohexyl] 2,6-difluorobenzoate (PubChem CID 69134779) has the molecular formula C29H32F2N2O3 and a molecular weight of 494.58 g/mol. Its IUPAC name is [4-hydroxy-3-[(4-methylpiperazin-1-yl)methyl]-4-naphthalen-2-ylcyclohexyl] 2,6-difluorobenzoate.

Molecular Properties

Compound Name[4-hydroxy-3-[(4-methylpiperazin-1-yl)methyl]-4-naphthalen-2-ylcyclohexyl] 2,6-difluorobenzoate
PubChem CID69134779
Molecular FormulaC29H32F2N2O3
Molecular Weight494.58 g/mol
Exact Mass494.24
IUPAC Name[4-hydroxy-3-[(4-methylpiperazin-1-yl)methyl]-4-naphthalen-2-ylcyclohexyl] 2,6-difluorobenzoate
SMILESCN1CCN(CC2CC(OC(=O)c3c(F)cccc3F)CCC2(O)c2ccc3ccccc3c2)CC1
InChIInChI=1S/C29H32F2N2O3/c1-32-13-15-33(16-14-32)19-23-18-24(36-28(34)27-25(30)7-4-8-26(27)31)11-12-29(23,35)22-10-9-20-5-2-3-6-21(20)17-22/h2-10,17,23-24,35H,11-16,18-19H2,1H3
InChIKeyKIPGAWHUHKIEIN-UHFFFAOYSA-N
XLogP4.58
TPSA53.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.58
LogP ≤ 54.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [4-hydroxy-3-[(4-methylpiperazin-1-yl)methyl]-4-naphthalen-2-ylcyclohexyl] 2,6-difluorobenzoate?
The IUPAC name of [4-hydroxy-3-[(4-methylpiperazin-1-yl)methyl]-4-naphthalen-2-ylcyclohexyl] 2,6-difluorobenzoate (CID 69134779) is [4-hydroxy-3-[(4-methylpiperazin-1-yl)methyl]-4-naphthalen-2-ylcyclohexyl] 2,6-difluorobenzoate.
What is the SMILES notation for [4-hydroxy-3-[(4-methylpiperazin-1-yl)methyl]-4-naphthalen-2-ylcyclohexyl] 2,6-difluorobenzoate?
The canonical SMILES for [4-hydroxy-3-[(4-methylpiperazin-1-yl)methyl]-4-naphthalen-2-ylcyclohexyl] 2,6-difluorobenzoate is CN1CCN(CC2CC(OC(=O)c3c(F)cccc3F)CCC2(O)c2ccc3ccccc3c2)CC1.
What is the InChIKey of [4-hydroxy-3-[(4-methylpiperazin-1-yl)methyl]-4-naphthalen-2-ylcyclohexyl] 2,6-difluorobenzoate?
The InChIKey is KIPGAWHUHKIEIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32F2N2O3/c1-32-13-15-33(16-14-32)19-23-18-24(36-28(34)27-25(30)7-4-8-26(27)31)11-12-29(23,35)22-10-9-20-5-2-3-6-21(20)17-22/h2-10,17,23-24,35H,11-16,18-19H2,1H3.
What are the key properties of [4-hydroxy-3-[(4-methylpiperazin-1-yl)methyl]-4-naphthalen-2-ylcyclohexyl] 2,6-difluorobenzoate?
[4-hydroxy-3-[(4-methylpiperazin-1-yl)methyl]-4-naphthalen-2-ylcyclohexyl] 2,6-difluorobenzoate has a molecular weight of 494.58 g/mol, XLogP of 4.58, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-hydroxy-3-[(4-methylpiperazin-1-yl)methyl]-4-naphthalen-2-ylcyclohexyl] 2,6-difluorobenzoate is sourced from PubChem (CID 69134779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).