2-(4-chloro-2-fluorophenyl)sulfanyl-2-methyl-N-[6-methyl-5-(trifluoromethyl)cycloocta-1,3,5-trien-1-yl]propanamide

C20H20ClF4NOS — CID 162600202

IUPAC2-(4-chloro-2-fluorophenyl)sulfanyl-2-methyl-N-[6-methyl-5-(trifluoromethyl)cycloocta-1,3,5-trien-1-yl]propanamide
SMILESCC1=C(C(F)(F)F)C=CC=C(NC(=O)C(C)(C)Sc2ccc(Cl)cc2F)CC1
InChIInChI=1S/C20H20ClF4NOS/c1-12-7-9-14(5-4-6-15(12)20(23,24)25)26-18(27)19(2,3)28-17-10-8-13(21)11-16(17)22/h4-6,8,10-11H,7,9H2,1-3H3,(H,26,27)
InChIKeyRMINIRMWKMOPKL-UHFFFAOYSA-N
MW433.90 g/mol
LogP6.58
Rot. Bonds4

About 2-(4-chloro-2-fluorophenyl)sulfanyl-2-methyl-N-[6-methyl-5-(trifluoromethyl)cycloocta-1,3,5-trien-1-yl]propanamide

2-(4-chloro-2-fluorophenyl)sulfanyl-2-methyl-N-[6-methyl-5-(trifluoromethyl)cycloocta-1,3,5-trien-1-yl]propanamide (PubChem CID 162600202) has the molecular formula C20H20ClF4NOS and a molecular weight of 433.90 g/mol. Its IUPAC name is 2-(4-chloro-2-fluorophenyl)sulfanyl-2-methyl-N-[6-methyl-5-(trifluoromethyl)cycloocta-1,3,5-trien-1-yl]propanamide.

Molecular Properties

Compound Name2-(4-chloro-2-fluorophenyl)sulfanyl-2-methyl-N-[6-methyl-5-(trifluoromethyl)cycloocta-1,3,5-trien-1-yl]propanamide
PubChem CID162600202
Molecular FormulaC20H20ClF4NOS
Molecular Weight433.90 g/mol
Exact Mass433.09
IUPAC Name2-(4-chloro-2-fluorophenyl)sulfanyl-2-methyl-N-[6-methyl-5-(trifluoromethyl)cycloocta-1,3,5-trien-1-yl]propanamide
SMILESCC1=C(C(F)(F)F)C=CC=C(NC(=O)C(C)(C)Sc2ccc(Cl)cc2F)CC1
InChIInChI=1S/C20H20ClF4NOS/c1-12-7-9-14(5-4-6-15(12)20(23,24)25)26-18(27)19(2,3)28-17-10-8-13(21)11-16(17)22/h4-6,8,10-11H,7,9H2,1-3H3,(H,26,27)
InChIKeyRMINIRMWKMOPKL-UHFFFAOYSA-N
XLogP6.58
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.90
LogP ≤ 56.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(4-chloro-2-fluorophenyl)sulfanyl-2-methyl-N-[6-methyl-5-(trifluoromethyl)cycloocta-1,3,5-trien-1-yl]propanamide?
The IUPAC name of 2-(4-chloro-2-fluorophenyl)sulfanyl-2-methyl-N-[6-methyl-5-(trifluoromethyl)cycloocta-1,3,5-trien-1-yl]propanamide (CID 162600202) is 2-(4-chloro-2-fluorophenyl)sulfanyl-2-methyl-N-[6-methyl-5-(trifluoromethyl)cycloocta-1,3,5-trien-1-yl]propanamide.
What is the SMILES notation for 2-(4-chloro-2-fluorophenyl)sulfanyl-2-methyl-N-[6-methyl-5-(trifluoromethyl)cycloocta-1,3,5-trien-1-yl]propanamide?
The canonical SMILES for 2-(4-chloro-2-fluorophenyl)sulfanyl-2-methyl-N-[6-methyl-5-(trifluoromethyl)cycloocta-1,3,5-trien-1-yl]propanamide is CC1=C(C(F)(F)F)C=CC=C(NC(=O)C(C)(C)Sc2ccc(Cl)cc2F)CC1.
What is the InChIKey of 2-(4-chloro-2-fluorophenyl)sulfanyl-2-methyl-N-[6-methyl-5-(trifluoromethyl)cycloocta-1,3,5-trien-1-yl]propanamide?
The InChIKey is RMINIRMWKMOPKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20ClF4NOS/c1-12-7-9-14(5-4-6-15(12)20(23,24)25)26-18(27)19(2,3)28-17-10-8-13(21)11-16(17)22/h4-6,8,10-11H,7,9H2,1-3H3,(H,26,27).
What are the key properties of 2-(4-chloro-2-fluorophenyl)sulfanyl-2-methyl-N-[6-methyl-5-(trifluoromethyl)cycloocta-1,3,5-trien-1-yl]propanamide?
2-(4-chloro-2-fluorophenyl)sulfanyl-2-methyl-N-[6-methyl-5-(trifluoromethyl)cycloocta-1,3,5-trien-1-yl]propanamide has a molecular weight of 433.90 g/mol, XLogP of 6.58, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chloro-2-fluorophenyl)sulfanyl-2-methyl-N-[6-methyl-5-(trifluoromethyl)cycloocta-1,3,5-trien-1-yl]propanamide is sourced from PubChem (CID 162600202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).