[3-[[3,5-diethoxy-4-(4-fluorophenyl)phenyl]methyl-piperidin-4-ylcarbamoyl]-5-methoxyphenyl] methanesulfonate

C31H37FN2O7S — CID 87704018

IUPAC[3-[[3,5-diethoxy-4-(4-fluorophenyl)phenyl]methyl-piperidin-4-ylcarbamoyl]-5-methoxyphenyl] methanesulfonate
SMILESCCOc1cc(CN(C(=O)c2cc(OC)cc(OS(C)(=O)=O)c2)C2CCNCC2)cc(OCC)c1-c1ccc(F)cc1
InChIInChI=1S/C31H37FN2O7S/c1-5-39-28-15-21(16-29(40-6-2)30(28)22-7-9-24(32)10-8-22)20-34(25-11-13-33-14-12-25)31(35)23-17-26(38-3)19-27(18-23)41-42(4,36)37/h7-10,15-19,25,33H,5-6,11-14,20H2,1-4H3
InChIKeyMAJKGEOFNFCQGK-UHFFFAOYSA-N
MW600.71 g/mol
LogP5.03
Rot. Bonds12

About [3-[[3,5-diethoxy-4-(4-fluorophenyl)phenyl]methyl-piperidin-4-ylcarbamoyl]-5-methoxyphenyl] methanesulfonate

[3-[[3,5-diethoxy-4-(4-fluorophenyl)phenyl]methyl-piperidin-4-ylcarbamoyl]-5-methoxyphenyl] methanesulfonate (PubChem CID 87704018) has the molecular formula C31H37FN2O7S and a molecular weight of 600.71 g/mol. Its IUPAC name is [3-[[3,5-diethoxy-4-(4-fluorophenyl)phenyl]methyl-piperidin-4-ylcarbamoyl]-5-methoxyphenyl] methanesulfonate.

Molecular Properties

Compound Name[3-[[3,5-diethoxy-4-(4-fluorophenyl)phenyl]methyl-piperidin-4-ylcarbamoyl]-5-methoxyphenyl] methanesulfonate
PubChem CID87704018
Molecular FormulaC31H37FN2O7S
Molecular Weight600.71 g/mol
Exact Mass600.23
IUPAC Name[3-[[3,5-diethoxy-4-(4-fluorophenyl)phenyl]methyl-piperidin-4-ylcarbamoyl]-5-methoxyphenyl] methanesulfonate
SMILESCCOc1cc(CN(C(=O)c2cc(OC)cc(OS(C)(=O)=O)c2)C2CCNCC2)cc(OCC)c1-c1ccc(F)cc1
InChIInChI=1S/C31H37FN2O7S/c1-5-39-28-15-21(16-29(40-6-2)30(28)22-7-9-24(32)10-8-22)20-34(25-11-13-33-14-12-25)31(35)23-17-26(38-3)19-27(18-23)41-42(4,36)37/h7-10,15-19,25,33H,5-6,11-14,20H2,1-4H3
InChIKeyMAJKGEOFNFCQGK-UHFFFAOYSA-N
XLogP5.03
TPSA103.40 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500600.71
LogP ≤ 55.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

ethyl 2,5-bis[[3,5-diethoxy-4-(4-fluorophenyl)phenyl]methyl-piperidin-4-ylamino]-1,3-benzothiazole-6-carboxylate
CID 87696722
3,5-dimethoxy-N-methyl-N-pyrrolidin-3-ylbenzamide
CID 60805831
N-benzyl-4-methoxy-N-piperidin-4-ylthiophene-2-carboxamide
CID 167780143
3-methoxy-N-propyl-N-pyrrolidin-3-ylbenzamide;hydrochloride
CID 119533031
2-fluoro-4-(4-methoxyphenyl)-N-piperidin-4-yl-N-propylbenzamide;hydrochloride
CID 119825125
2-ethoxy-N-ethyl-N-pyrrolidin-3-ylbenzamide
CID 55026177
3,4,5-trimethoxy-N-propyl-N-pyrrolidin-3-ylbenzamide;hydrochloride
CID 119530647
4-(difluoromethoxy)-3,5-dimethoxy-N-piperidin-4-yl-N-propylbenzamide;hydrochloride
CID 119826418
3,4,5-triethoxy-N-methyl-N-piperidin-4-ylbenzamide;hydrochloride
CID 119442005
3,5-dichloro-N-ethyl-N-piperidin-4-ylbenzamide
CID 60806736
[4-[[cyclopropyl-(4-methoxybenzoyl)amino]methyl]phenyl] ethanesulfonate
CID 46110939
N-cyclopropyl-4-ethoxy-N-[(4-methoxyphenyl)methyl]-3-nitrobenzamide
CID 9299408

Frequently Asked Questions

What is the IUPAC name of [3-[[3,5-diethoxy-4-(4-fluorophenyl)phenyl]methyl-piperidin-4-ylcarbamoyl]-5-methoxyphenyl] methanesulfonate?
The IUPAC name of [3-[[3,5-diethoxy-4-(4-fluorophenyl)phenyl]methyl-piperidin-4-ylcarbamoyl]-5-methoxyphenyl] methanesulfonate (CID 87704018) is [3-[[3,5-diethoxy-4-(4-fluorophenyl)phenyl]methyl-piperidin-4-ylcarbamoyl]-5-methoxyphenyl] methanesulfonate.
What is the SMILES notation for [3-[[3,5-diethoxy-4-(4-fluorophenyl)phenyl]methyl-piperidin-4-ylcarbamoyl]-5-methoxyphenyl] methanesulfonate?
The canonical SMILES for [3-[[3,5-diethoxy-4-(4-fluorophenyl)phenyl]methyl-piperidin-4-ylcarbamoyl]-5-methoxyphenyl] methanesulfonate is CCOc1cc(CN(C(=O)c2cc(OC)cc(OS(C)(=O)=O)c2)C2CCNCC2)cc(OCC)c1-c1ccc(F)cc1.
What is the InChIKey of [3-[[3,5-diethoxy-4-(4-fluorophenyl)phenyl]methyl-piperidin-4-ylcarbamoyl]-5-methoxyphenyl] methanesulfonate?
The InChIKey is MAJKGEOFNFCQGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H37FN2O7S/c1-5-39-28-15-21(16-29(40-6-2)30(28)22-7-9-24(32)10-8-22)20-34(25-11-13-33-14-12-25)31(35)23-17-26(38-3)19-27(18-23)41-42(4,36)37/h7-10,15-19,25,33H,5-6,11-14,20H2,1-4H3.
What are the key properties of [3-[[3,5-diethoxy-4-(4-fluorophenyl)phenyl]methyl-piperidin-4-ylcarbamoyl]-5-methoxyphenyl] methanesulfonate?
[3-[[3,5-diethoxy-4-(4-fluorophenyl)phenyl]methyl-piperidin-4-ylcarbamoyl]-5-methoxyphenyl] methanesulfonate has a molecular weight of 600.71 g/mol, XLogP of 5.03, 12 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[[3,5-diethoxy-4-(4-fluorophenyl)phenyl]methyl-piperidin-4-ylcarbamoyl]-5-methoxyphenyl] methanesulfonate is sourced from PubChem (CID 87704018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).