2-[(1S,2S)-2-(cyclopentylamino)cyclopentyl]-1-[2-methoxy-6-methylsulfanyl-4-(trifluoromethyl)phenyl]ethanone;2-[(1R,2R)-2-(cyclopentylamino)cyclopentyl]-1-[2-methoxy-6-methylsulfanyl-4-(trifluoromethyl)phenyl]ethanone

C42H56F6N2O4S2 — CID 162072307

IUPAC2-[(1S,2S)-2-(cyclopentylamino)cyclopentyl]-1-[2-methoxy-6-methylsulfanyl-4-(trifluoromethyl)phenyl]ethanone;2-[(1R,2R)-2-(cyclopentylamino)cyclopentyl]-1-[2-methoxy-6-methylsulfanyl-4-(trifluoromethyl)phenyl]ethanone
SMILESCOc1cc(C(F)(F)F)cc(SC)c1C(=O)C[C@@H]1CCC[C@@H]1NC1CCCC1.COc1cc(C(F)(F)F)cc(SC)c1C(=O)C[C@H]1CCC[C@H]1NC1CCCC1
InChIInChI=1S/2C21H28F3NO2S/c2*1-27-18-11-14(21(22,23)24)12-19(28-2)20(18)17(26)10-13-6-5-9-16(13)25-15-7-3-4-8-15/h2*11-13,15-16,25H,3-10H2,1-2H3/t2*13-,16-/m10/s1
InChIKeyZBGDUNNKTBBTPI-BBUURBPMSA-N
MW831.04 g/mol
LogP11.42
Rot. Bonds14

About 2-[(1S,2S)-2-(cyclopentylamino)cyclopentyl]-1-[2-methoxy-6-methylsulfanyl-4-(trifluoromethyl)phenyl]ethanone;2-[(1R,2R)-2-(cyclopentylamino)cyclopentyl]-1-[2-methoxy-6-methylsulfanyl-4-(trifluoromethyl)phenyl]ethanone

2-[(1S,2S)-2-(cyclopentylamino)cyclopentyl]-1-[2-methoxy-6-methylsulfanyl-4-(trifluoromethyl)phenyl]ethanone;2-[(1R,2R)-2-(cyclopentylamino)cyclopentyl]-1-[2-methoxy-6-methylsulfanyl-4-(trifluoromethyl)phenyl]ethanone (PubChem CID 162072307) has the molecular formula C42H56F6N2O4S2 and a molecular weight of 831.04 g/mol. Its IUPAC name is 2-[(1S,2S)-2-(cyclopentylamino)cyclopentyl]-1-[2-methoxy-6-methylsulfanyl-4-(trifluoromethyl)phenyl]ethanone;2-[(1R,2R)-2-(cyclopentylamino)cyclopentyl]-1-[2-methoxy-6-methylsulfanyl-4-(trifluoromethyl)phenyl]ethanone.

Molecular Properties

Compound Name2-[(1S,2S)-2-(cyclopentylamino)cyclopentyl]-1-[2-methoxy-6-methylsulfanyl-4-(trifluoromethyl)phenyl]ethanone;2-[(1R,2R)-2-(cyclopentylamino)cyclopentyl]-1-[2-methoxy-6-methylsulfanyl-4-(trifluoromethyl)phenyl]ethanone
PubChem CID162072307
Molecular FormulaC42H56F6N2O4S2
Molecular Weight831.04 g/mol
Exact Mass830.36
IUPAC Name2-[(1S,2S)-2-(cyclopentylamino)cyclopentyl]-1-[2-methoxy-6-methylsulfanyl-4-(trifluoromethyl)phenyl]ethanone;2-[(1R,2R)-2-(cyclopentylamino)cyclopentyl]-1-[2-methoxy-6-methylsulfanyl-4-(trifluoromethyl)phenyl]ethanone
SMILESCOc1cc(C(F)(F)F)cc(SC)c1C(=O)C[C@@H]1CCC[C@@H]1NC1CCCC1.COc1cc(C(F)(F)F)cc(SC)c1C(=O)C[C@H]1CCC[C@H]1NC1CCCC1
InChIInChI=1S/2C21H28F3NO2S/c2*1-27-18-11-14(21(22,23)24)12-19(28-2)20(18)17(26)10-13-6-5-9-16(13)25-15-7-3-4-8-15/h2*11-13,15-16,25H,3-10H2,1-2H3/t2*13-,16-/m10/s1
InChIKeyZBGDUNNKTBBTPI-BBUURBPMSA-N
XLogP11.42
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500831.04
LogP ≤ 511.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 2-[(1S,2S)-2-(cyclopentylamino)cyclopentyl]-1-[2-methoxy-6-methylsulfanyl-4-(trifluoromethyl)phenyl]ethanone;2-[(1R,2R)-2-(cyclopentylamino)cyclopentyl]-1-[2-methoxy-6-methylsulfanyl-4-(trifluoromethyl)phenyl]ethanone with MolForge

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Related Compounds

N-[2-(cyclopentylamino)cyclopentyl]-2-methoxy-6-methylsulfanyl-4-(trifluoromethyl)benzamide
CID 162115292
N-[4-(cyclobutylamino)cyclohexyl]-2-methoxy-6-methylsulfanyl-4-(trifluoromethyl)benzamide
CID 150286180
2-methoxy-6-methylsulfanyl-N-[2-(oxan-4-ylamino)cyclopentyl]-4-(trifluoromethyl)benzamide
CID 66681522
N-[(1R,2S)-2-(dimethylamino)cyclopentyl]-2-methoxy-6-methylsulfanyl-4-(trifluoromethyl)benzamide
CID 58062966
1-[2-methoxy-6-methylsulfanyl-4-(trifluoromethyl)phenyl]-2-[(3S,4R)-4-pyrrolidin-1-yloxan-3-yl]ethanone
CID 58381254
1-[2-methoxy-6-methylsulfanyl-4-(trifluoromethyl)phenyl]-2-[(3R,4R)-4-pyrrolidin-1-yloxan-3-yl]ethanone
CID 58381318
2-methoxy-6-methylsulfanyl-N-[(3R,4S)-4-pyrrolidin-1-yloxan-3-yl]-4-(trifluoromethyl)benzamide
CID 53339569
2-methoxy-6-methylsulfanyl-N-[(4R)-4-pyrrolidin-1-yloxan-3-yl]-4-(trifluoromethyl)benzamide
CID 90290964
N-[(1S,2S)-2-cyclohexylcyclopentyl]-2-methylsulfanyl-4,6-bis(trifluoromethyl)benzamide
CID 162588547
tert-butyl 4-[[2-[[2-methoxy-4,6-bis(trifluoromethyl)benzoyl]amino]cyclohexyl]amino]piperidine-1-carboxylate
CID 76682975
2-methoxy-6-methylsulfanyl-N-[(1R)-1-phenyl-2,3,4,6,7,8,9,9a-octahydroquinolizin-1-yl]-4-(trifluoromethyl)benzamide
CID 54767266
4-(5-hydroxy-1-methyl-3-phenylpiperidin-3-yl)-1-[2-methoxy-6-methylsulfanyl-4-(trifluoromethyl)phenyl]butan-1-one
CID 91365773

Frequently Asked Questions

What is the IUPAC name of 2-[(1S,2S)-2-(cyclopentylamino)cyclopentyl]-1-[2-methoxy-6-methylsulfanyl-4-(trifluoromethyl)phenyl]ethanone;2-[(1R,2R)-2-(cyclopentylamino)cyclopentyl]-1-[2-methoxy-6-methylsulfanyl-4-(trifluoromethyl)phenyl]ethanone?
The IUPAC name of 2-[(1S,2S)-2-(cyclopentylamino)cyclopentyl]-1-[2-methoxy-6-methylsulfanyl-4-(trifluoromethyl)phenyl]ethanone;2-[(1R,2R)-2-(cyclopentylamino)cyclopentyl]-1-[2-methoxy-6-methylsulfanyl-4-(trifluoromethyl)phenyl]ethanone (CID 162072307) is 2-[(1S,2S)-2-(cyclopentylamino)cyclopentyl]-1-[2-methoxy-6-methylsulfanyl-4-(trifluoromethyl)phenyl]ethanone;2-[(1R,2R)-2-(cyclopentylamino)cyclopentyl]-1-[2-methoxy-6-methylsulfanyl-4-(trifluoromethyl)phenyl]ethanone.
What is the SMILES notation for 2-[(1S,2S)-2-(cyclopentylamino)cyclopentyl]-1-[2-methoxy-6-methylsulfanyl-4-(trifluoromethyl)phenyl]ethanone;2-[(1R,2R)-2-(cyclopentylamino)cyclopentyl]-1-[2-methoxy-6-methylsulfanyl-4-(trifluoromethyl)phenyl]ethanone?
The canonical SMILES for 2-[(1S,2S)-2-(cyclopentylamino)cyclopentyl]-1-[2-methoxy-6-methylsulfanyl-4-(trifluoromethyl)phenyl]ethanone;2-[(1R,2R)-2-(cyclopentylamino)cyclopentyl]-1-[2-methoxy-6-methylsulfanyl-4-(trifluoromethyl)phenyl]ethanone is COc1cc(C(F)(F)F)cc(SC)c1C(=O)C[C@@H]1CCC[C@@H]1NC1CCCC1.COc1cc(C(F)(F)F)cc(SC)c1C(=O)C[C@H]1CCC[C@H]1NC1CCCC1.
What is the InChIKey of 2-[(1S,2S)-2-(cyclopentylamino)cyclopentyl]-1-[2-methoxy-6-methylsulfanyl-4-(trifluoromethyl)phenyl]ethanone;2-[(1R,2R)-2-(cyclopentylamino)cyclopentyl]-1-[2-methoxy-6-methylsulfanyl-4-(trifluoromethyl)phenyl]ethanone?
The InChIKey is ZBGDUNNKTBBTPI-BBUURBPMSA-N. The full InChI is InChI=1S/2C21H28F3NO2S/c2*1-27-18-11-14(21(22,23)24)12-19(28-2)20(18)17(26)10-13-6-5-9-16(13)25-15-7-3-4-8-15/h2*11-13,15-16,25H,3-10H2,1-2H3/t2*13-,16-/m10/s1.
What are the key properties of 2-[(1S,2S)-2-(cyclopentylamino)cyclopentyl]-1-[2-methoxy-6-methylsulfanyl-4-(trifluoromethyl)phenyl]ethanone;2-[(1R,2R)-2-(cyclopentylamino)cyclopentyl]-1-[2-methoxy-6-methylsulfanyl-4-(trifluoromethyl)phenyl]ethanone?
2-[(1S,2S)-2-(cyclopentylamino)cyclopentyl]-1-[2-methoxy-6-methylsulfanyl-4-(trifluoromethyl)phenyl]ethanone;2-[(1R,2R)-2-(cyclopentylamino)cyclopentyl]-1-[2-methoxy-6-methylsulfanyl-4-(trifluoromethyl)phenyl]ethanone has a molecular weight of 831.04 g/mol, XLogP of 11.42, 14 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S,2S)-2-(cyclopentylamino)cyclopentyl]-1-[2-methoxy-6-methylsulfanyl-4-(trifluoromethyl)phenyl]ethanone;2-[(1R,2R)-2-(cyclopentylamino)cyclopentyl]-1-[2-methoxy-6-methylsulfanyl-4-(trifluoromethyl)phenyl]ethanone is sourced from PubChem (CID 162072307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).