3-ethyl-3-[4-(4H-thiopyran-3-yl)cycloheptyl]-N-[2-[3-(trifluoromethyl)phenyl]ethyl]-3-azoniabicyclo[3.1.0]hexane-6-carboxamide

C29H38F3N2OS+ — CID 123287243

IUPAC3-ethyl-3-[4-(4H-thiopyran-3-yl)cycloheptyl]-N-[2-[3-(trifluoromethyl)phenyl]ethyl]-3-azoniabicyclo[3.1.0]hexane-6-carboxamide
SMILESCC[N+]1(C2CCCC(C3=CSC=CC3)CC2)CC2C(C1)C2C(=O)NCCc1cccc(C(F)(F)F)c1
InChIInChI=1S/C29H37F3N2OS/c1-2-34(24-10-4-7-21(11-12-24)22-8-5-15-36-19-22)17-25-26(18-34)27(25)28(35)33-14-13-20-6-3-9-23(16-20)29(30,31)32/h3,5-6,9,15-16,19,21,24-27H,2,4,7-8,10-14,17-18H2,1H3/p+1
InChIKeyGIACSZLXRLOGRO-UHFFFAOYSA-O
MW519.70 g/mol
LogP6.56
Rot. Bonds7

About 3-ethyl-3-[4-(4H-thiopyran-3-yl)cycloheptyl]-N-[2-[3-(trifluoromethyl)phenyl]ethyl]-3-azoniabicyclo[3.1.0]hexane-6-carboxamide

3-ethyl-3-[4-(4H-thiopyran-3-yl)cycloheptyl]-N-[2-[3-(trifluoromethyl)phenyl]ethyl]-3-azoniabicyclo[3.1.0]hexane-6-carboxamide (PubChem CID 123287243) has the molecular formula C29H38F3N2OS+ and a molecular weight of 519.70 g/mol. Its IUPAC name is 3-ethyl-3-[4-(4H-thiopyran-3-yl)cycloheptyl]-N-[2-[3-(trifluoromethyl)phenyl]ethyl]-3-azoniabicyclo[3.1.0]hexane-6-carboxamide.

Molecular Properties

Compound Name3-ethyl-3-[4-(4H-thiopyran-3-yl)cycloheptyl]-N-[2-[3-(trifluoromethyl)phenyl]ethyl]-3-azoniabicyclo[3.1.0]hexane-6-carboxamide
PubChem CID123287243
Molecular FormulaC29H38F3N2OS+
Molecular Weight519.70 g/mol
Exact Mass519.27
IUPAC Name3-ethyl-3-[4-(4H-thiopyran-3-yl)cycloheptyl]-N-[2-[3-(trifluoromethyl)phenyl]ethyl]-3-azoniabicyclo[3.1.0]hexane-6-carboxamide
SMILESCC[N+]1(C2CCCC(C3=CSC=CC3)CC2)CC2C(C1)C2C(=O)NCCc1cccc(C(F)(F)F)c1
InChIInChI=1S/C29H37F3N2OS/c1-2-34(24-10-4-7-21(11-12-24)22-8-5-15-36-19-22)17-25-26(18-34)27(25)28(35)33-14-13-20-6-3-9-23(16-20)29(30,31)32/h3,5-6,9,15-16,19,21,24-27H,2,4,7-8,10-14,17-18H2,1H3/p+1
InChIKeyGIACSZLXRLOGRO-UHFFFAOYSA-O
XLogP6.56
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.70
LogP ≤ 56.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-ethyl-3-[4-(4H-thiopyran-3-yl)cycloheptyl]-N-[2-[3-(trifluoromethyl)phenyl]ethyl]-3-azoniabicyclo[3.1.0]hexane-6-carboxamide?
The IUPAC name of 3-ethyl-3-[4-(4H-thiopyran-3-yl)cycloheptyl]-N-[2-[3-(trifluoromethyl)phenyl]ethyl]-3-azoniabicyclo[3.1.0]hexane-6-carboxamide (CID 123287243) is 3-ethyl-3-[4-(4H-thiopyran-3-yl)cycloheptyl]-N-[2-[3-(trifluoromethyl)phenyl]ethyl]-3-azoniabicyclo[3.1.0]hexane-6-carboxamide.
What is the SMILES notation for 3-ethyl-3-[4-(4H-thiopyran-3-yl)cycloheptyl]-N-[2-[3-(trifluoromethyl)phenyl]ethyl]-3-azoniabicyclo[3.1.0]hexane-6-carboxamide?
The canonical SMILES for 3-ethyl-3-[4-(4H-thiopyran-3-yl)cycloheptyl]-N-[2-[3-(trifluoromethyl)phenyl]ethyl]-3-azoniabicyclo[3.1.0]hexane-6-carboxamide is CC[N+]1(C2CCCC(C3=CSC=CC3)CC2)CC2C(C1)C2C(=O)NCCc1cccc(C(F)(F)F)c1.
What is the InChIKey of 3-ethyl-3-[4-(4H-thiopyran-3-yl)cycloheptyl]-N-[2-[3-(trifluoromethyl)phenyl]ethyl]-3-azoniabicyclo[3.1.0]hexane-6-carboxamide?
The InChIKey is GIACSZLXRLOGRO-UHFFFAOYSA-O. The full InChI is InChI=1S/C29H37F3N2OS/c1-2-34(24-10-4-7-21(11-12-24)22-8-5-15-36-19-22)17-25-26(18-34)27(25)28(35)33-14-13-20-6-3-9-23(16-20)29(30,31)32/h3,5-6,9,15-16,19,21,24-27H,2,4,7-8,10-14,17-18H2,1H3/p+1.
What are the key properties of 3-ethyl-3-[4-(4H-thiopyran-3-yl)cycloheptyl]-N-[2-[3-(trifluoromethyl)phenyl]ethyl]-3-azoniabicyclo[3.1.0]hexane-6-carboxamide?
3-ethyl-3-[4-(4H-thiopyran-3-yl)cycloheptyl]-N-[2-[3-(trifluoromethyl)phenyl]ethyl]-3-azoniabicyclo[3.1.0]hexane-6-carboxamide has a molecular weight of 519.70 g/mol, XLogP of 6.56, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-3-[4-(4H-thiopyran-3-yl)cycloheptyl]-N-[2-[3-(trifluoromethyl)phenyl]ethyl]-3-azoniabicyclo[3.1.0]hexane-6-carboxamide is sourced from PubChem (CID 123287243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).