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

C40H54F6N4O4S2 — CID 162115292

IUPACN-[2-(cyclopentylamino)cyclopentyl]-2-methoxy-6-methylsulfanyl-4-(trifluoromethyl)benzamide
SMILESCOc1cc(C(F)(F)F)cc(SC)c1C(=O)NC1CCCC1NC1CCCC1.COc1cc(C(F)(F)F)cc(SC)c1C(=O)NC1CCCC1NC1CCCC1
InChIInChI=1S/2C20H27F3N2O2S/c2*1-27-16-10-12(20(21,22)23)11-17(28-2)18(16)19(26)25-15-9-5-8-14(15)24-13-6-3-4-7-13/h2*10-11,13-15,24H,3-9H2,1-2H3,(H,25,26)
InChIKeyZGRMESIQCFFBGA-UHFFFAOYSA-N
MW833.02 g/mol
LogP9.24
Rot. Bonds12

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

N-[2-(cyclopentylamino)cyclopentyl]-2-methoxy-6-methylsulfanyl-4-(trifluoromethyl)benzamide (PubChem CID 162115292) has the molecular formula C40H54F6N4O4S2 and a molecular weight of 833.02 g/mol. Its IUPAC name is N-[2-(cyclopentylamino)cyclopentyl]-2-methoxy-6-methylsulfanyl-4-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[2-(cyclopentylamino)cyclopentyl]-2-methoxy-6-methylsulfanyl-4-(trifluoromethyl)benzamide
PubChem CID162115292
Molecular FormulaC40H54F6N4O4S2
Molecular Weight833.02 g/mol
Exact Mass832.35
IUPAC NameN-[2-(cyclopentylamino)cyclopentyl]-2-methoxy-6-methylsulfanyl-4-(trifluoromethyl)benzamide
SMILESCOc1cc(C(F)(F)F)cc(SC)c1C(=O)NC1CCCC1NC1CCCC1.COc1cc(C(F)(F)F)cc(SC)c1C(=O)NC1CCCC1NC1CCCC1
InChIInChI=1S/2C20H27F3N2O2S/c2*1-27-16-10-12(20(21,22)23)11-17(28-2)18(16)19(26)25-15-9-5-8-14(15)24-13-6-3-4-7-13/h2*10-11,13-15,24H,3-9H2,1-2H3,(H,25,26)
InChIKeyZGRMESIQCFFBGA-UHFFFAOYSA-N
XLogP9.24
TPSA100.72 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500833.02
LogP ≤ 59.24
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[2-(cyclopentylamino)cyclopentyl]-2-methoxy-6-methylsulfanyl-4-(trifluoromethyl)benzamide?
The IUPAC name of N-[2-(cyclopentylamino)cyclopentyl]-2-methoxy-6-methylsulfanyl-4-(trifluoromethyl)benzamide (CID 162115292) is N-[2-(cyclopentylamino)cyclopentyl]-2-methoxy-6-methylsulfanyl-4-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[2-(cyclopentylamino)cyclopentyl]-2-methoxy-6-methylsulfanyl-4-(trifluoromethyl)benzamide?
The canonical SMILES for N-[2-(cyclopentylamino)cyclopentyl]-2-methoxy-6-methylsulfanyl-4-(trifluoromethyl)benzamide is COc1cc(C(F)(F)F)cc(SC)c1C(=O)NC1CCCC1NC1CCCC1.COc1cc(C(F)(F)F)cc(SC)c1C(=O)NC1CCCC1NC1CCCC1.
What is the InChIKey of N-[2-(cyclopentylamino)cyclopentyl]-2-methoxy-6-methylsulfanyl-4-(trifluoromethyl)benzamide?
The InChIKey is ZGRMESIQCFFBGA-UHFFFAOYSA-N. The full InChI is InChI=1S/2C20H27F3N2O2S/c2*1-27-16-10-12(20(21,22)23)11-17(28-2)18(16)19(26)25-15-9-5-8-14(15)24-13-6-3-4-7-13/h2*10-11,13-15,24H,3-9H2,1-2H3,(H,25,26).
What are the key properties of N-[2-(cyclopentylamino)cyclopentyl]-2-methoxy-6-methylsulfanyl-4-(trifluoromethyl)benzamide?
N-[2-(cyclopentylamino)cyclopentyl]-2-methoxy-6-methylsulfanyl-4-(trifluoromethyl)benzamide has a molecular weight of 833.02 g/mol, XLogP of 9.24, 12 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(cyclopentylamino)cyclopentyl]-2-methoxy-6-methylsulfanyl-4-(trifluoromethyl)benzamide is sourced from PubChem (CID 162115292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).