2-methylsulfanyl-N-[2-(2-pyrrolidin-1-ylcyclohexyl)ethenyl]-4,6-bis(trifluoromethyl)benzamide

C22H26F6N2OS — CID 123616577

IUPAC2-methylsulfanyl-N-[2-(2-pyrrolidin-1-ylcyclohexyl)ethenyl]-4,6-bis(trifluoromethyl)benzamide
SMILESCSc1cc(C(F)(F)F)cc(C(F)(F)F)c1C(=O)NC=CC1CCCCC1N1CCCC1
InChIInChI=1S/C22H26F6N2OS/c1-32-18-13-15(21(23,24)25)12-16(22(26,27)28)19(18)20(31)29-9-8-14-6-2-3-7-17(14)30-10-4-5-11-30/h8-9,12-14,17H,2-7,10-11H2,1H3,(H,29,31)
InChIKeyGZWBHEDHLAXPSV-UHFFFAOYSA-N
MW480.52 g/mol
LogP6.34
Rot. Bonds5

About 2-methylsulfanyl-N-[2-(2-pyrrolidin-1-ylcyclohexyl)ethenyl]-4,6-bis(trifluoromethyl)benzamide

2-methylsulfanyl-N-[2-(2-pyrrolidin-1-ylcyclohexyl)ethenyl]-4,6-bis(trifluoromethyl)benzamide (PubChem CID 123616577) has the molecular formula C22H26F6N2OS and a molecular weight of 480.52 g/mol. Its IUPAC name is 2-methylsulfanyl-N-[2-(2-pyrrolidin-1-ylcyclohexyl)ethenyl]-4,6-bis(trifluoromethyl)benzamide.

Molecular Properties

Compound Name2-methylsulfanyl-N-[2-(2-pyrrolidin-1-ylcyclohexyl)ethenyl]-4,6-bis(trifluoromethyl)benzamide
PubChem CID123616577
Molecular FormulaC22H26F6N2OS
Molecular Weight480.52 g/mol
Exact Mass480.17
IUPAC Name2-methylsulfanyl-N-[2-(2-pyrrolidin-1-ylcyclohexyl)ethenyl]-4,6-bis(trifluoromethyl)benzamide
SMILESCSc1cc(C(F)(F)F)cc(C(F)(F)F)c1C(=O)NC=CC1CCCCC1N1CCCC1
InChIInChI=1S/C22H26F6N2OS/c1-32-18-13-15(21(23,24)25)12-16(22(26,27)28)19(18)20(31)29-9-8-14-6-2-3-7-17(14)30-10-4-5-11-30/h8-9,12-14,17H,2-7,10-11H2,1H3,(H,29,31)
InChIKeyGZWBHEDHLAXPSV-UHFFFAOYSA-N
XLogP6.34
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.52
LogP ≤ 56.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-methylsulfanyl-N-[2-(2-pyrrolidin-1-ylcyclohexyl)ethenyl]-4,6-bis(trifluoromethyl)benzamide?
The IUPAC name of 2-methylsulfanyl-N-[2-(2-pyrrolidin-1-ylcyclohexyl)ethenyl]-4,6-bis(trifluoromethyl)benzamide (CID 123616577) is 2-methylsulfanyl-N-[2-(2-pyrrolidin-1-ylcyclohexyl)ethenyl]-4,6-bis(trifluoromethyl)benzamide.
What is the SMILES notation for 2-methylsulfanyl-N-[2-(2-pyrrolidin-1-ylcyclohexyl)ethenyl]-4,6-bis(trifluoromethyl)benzamide?
The canonical SMILES for 2-methylsulfanyl-N-[2-(2-pyrrolidin-1-ylcyclohexyl)ethenyl]-4,6-bis(trifluoromethyl)benzamide is CSc1cc(C(F)(F)F)cc(C(F)(F)F)c1C(=O)NC=CC1CCCCC1N1CCCC1.
What is the InChIKey of 2-methylsulfanyl-N-[2-(2-pyrrolidin-1-ylcyclohexyl)ethenyl]-4,6-bis(trifluoromethyl)benzamide?
The InChIKey is GZWBHEDHLAXPSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26F6N2OS/c1-32-18-13-15(21(23,24)25)12-16(22(26,27)28)19(18)20(31)29-9-8-14-6-2-3-7-17(14)30-10-4-5-11-30/h8-9,12-14,17H,2-7,10-11H2,1H3,(H,29,31).
What are the key properties of 2-methylsulfanyl-N-[2-(2-pyrrolidin-1-ylcyclohexyl)ethenyl]-4,6-bis(trifluoromethyl)benzamide?
2-methylsulfanyl-N-[2-(2-pyrrolidin-1-ylcyclohexyl)ethenyl]-4,6-bis(trifluoromethyl)benzamide has a molecular weight of 480.52 g/mol, XLogP of 6.34, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylsulfanyl-N-[2-(2-pyrrolidin-1-ylcyclohexyl)ethenyl]-4,6-bis(trifluoromethyl)benzamide is sourced from PubChem (CID 123616577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).