2-methoxy-6-methylsulfanyl-N-[2-(oxan-4-ylamino)cyclopentyl]-4-(trifluoromethyl)benzamide

C20H27F3N2O3S — CID 66681522

IUPAC2-methoxy-6-methylsulfanyl-N-[2-(oxan-4-ylamino)cyclopentyl]-4-(trifluoromethyl)benzamide
SMILESCOc1cc(C(F)(F)F)cc(SC)c1C(=O)NC1CCCC1NC1CCOCC1
InChIInChI=1S/C20H27F3N2O3S/c1-27-16-10-12(20(21,22)23)11-17(29-2)18(16)19(26)25-15-5-3-4-14(15)24-13-6-8-28-9-7-13/h10-11,13-15,24H,3-9H2,1-2H3,(H,25,26)
InChIKeyCBZWPMMZKHJQNE-UHFFFAOYSA-N
MW432.51 g/mol
LogP3.86
Rot. Bonds6

About 2-methoxy-6-methylsulfanyl-N-[2-(oxan-4-ylamino)cyclopentyl]-4-(trifluoromethyl)benzamide

2-methoxy-6-methylsulfanyl-N-[2-(oxan-4-ylamino)cyclopentyl]-4-(trifluoromethyl)benzamide (PubChem CID 66681522) has the molecular formula C20H27F3N2O3S and a molecular weight of 432.51 g/mol. Its IUPAC name is 2-methoxy-6-methylsulfanyl-N-[2-(oxan-4-ylamino)cyclopentyl]-4-(trifluoromethyl)benzamide.

Molecular Properties

Compound Name2-methoxy-6-methylsulfanyl-N-[2-(oxan-4-ylamino)cyclopentyl]-4-(trifluoromethyl)benzamide
PubChem CID66681522
Molecular FormulaC20H27F3N2O3S
Molecular Weight432.51 g/mol
Exact Mass432.17
IUPAC Name2-methoxy-6-methylsulfanyl-N-[2-(oxan-4-ylamino)cyclopentyl]-4-(trifluoromethyl)benzamide
SMILESCOc1cc(C(F)(F)F)cc(SC)c1C(=O)NC1CCCC1NC1CCOCC1
InChIInChI=1S/C20H27F3N2O3S/c1-27-16-10-12(20(21,22)23)11-17(29-2)18(16)19(26)25-15-5-3-4-14(15)24-13-6-8-28-9-7-13/h10-11,13-15,24H,3-9H2,1-2H3,(H,25,26)
InChIKeyCBZWPMMZKHJQNE-UHFFFAOYSA-N
XLogP3.86
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.51
LogP ≤ 53.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-methoxy-6-methylsulfanyl-N-[2-(oxan-4-ylamino)cyclopentyl]-4-(trifluoromethyl)benzamide?
The IUPAC name of 2-methoxy-6-methylsulfanyl-N-[2-(oxan-4-ylamino)cyclopentyl]-4-(trifluoromethyl)benzamide (CID 66681522) is 2-methoxy-6-methylsulfanyl-N-[2-(oxan-4-ylamino)cyclopentyl]-4-(trifluoromethyl)benzamide.
What is the SMILES notation for 2-methoxy-6-methylsulfanyl-N-[2-(oxan-4-ylamino)cyclopentyl]-4-(trifluoromethyl)benzamide?
The canonical SMILES for 2-methoxy-6-methylsulfanyl-N-[2-(oxan-4-ylamino)cyclopentyl]-4-(trifluoromethyl)benzamide is COc1cc(C(F)(F)F)cc(SC)c1C(=O)NC1CCCC1NC1CCOCC1.
What is the InChIKey of 2-methoxy-6-methylsulfanyl-N-[2-(oxan-4-ylamino)cyclopentyl]-4-(trifluoromethyl)benzamide?
The InChIKey is CBZWPMMZKHJQNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27F3N2O3S/c1-27-16-10-12(20(21,22)23)11-17(29-2)18(16)19(26)25-15-5-3-4-14(15)24-13-6-8-28-9-7-13/h10-11,13-15,24H,3-9H2,1-2H3,(H,25,26).
What are the key properties of 2-methoxy-6-methylsulfanyl-N-[2-(oxan-4-ylamino)cyclopentyl]-4-(trifluoromethyl)benzamide?
2-methoxy-6-methylsulfanyl-N-[2-(oxan-4-ylamino)cyclopentyl]-4-(trifluoromethyl)benzamide has a molecular weight of 432.51 g/mol, XLogP of 3.86, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-6-methylsulfanyl-N-[2-(oxan-4-ylamino)cyclopentyl]-4-(trifluoromethyl)benzamide is sourced from PubChem (CID 66681522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).