methane;2-methylsulfanyl-N-[(1S,2S)-2-pyrrolidin-1-ylcyclohexyl]-4-(trifluoromethyl)benzamide;2-methylsulfanyl-N-[(1R,2S)-2-pyrrolidin-1-ylcyclohexyl]-4-(trifluoromethyl)benzamide

C39H54F6N4O2S2 — CID 160548486

IUPACmethane;2-methylsulfanyl-N-[(1S,2S)-2-pyrrolidin-1-ylcyclohexyl]-4-(trifluoromethyl)benzamide;2-methylsulfanyl-N-[(1R,2S)-2-pyrrolidin-1-ylcyclohexyl]-4-(trifluoromethyl)benzamide
SMILESC.CSc1cc(C(F)(F)F)ccc1C(=O)N[C@@H]1CCCC[C@@H]1N1CCCC1.CSc1cc(C(F)(F)F)ccc1C(=O)N[C@H]1CCCC[C@@H]1N1CCCC1
InChIInChI=1S/2C19H25F3N2OS.CH4/c2*1-26-17-12-13(19(20,21)22)8-9-14(17)18(25)23-15-6-2-3-7-16(15)24-10-4-5-11-24;/h2*8-9,12,15-16H,2-7,10-11H2,1H3,(H,23,25);1H4/t15-,16+;15-,16-;/m10./s1
InChIKeyQXSZWARUBMTWSA-VESHKERWSA-N
MW789.01 g/mol
LogP9.76
Rot. Bonds8

About methane;2-methylsulfanyl-N-[(1S,2S)-2-pyrrolidin-1-ylcyclohexyl]-4-(trifluoromethyl)benzamide;2-methylsulfanyl-N-[(1R,2S)-2-pyrrolidin-1-ylcyclohexyl]-4-(trifluoromethyl)benzamide

methane;2-methylsulfanyl-N-[(1S,2S)-2-pyrrolidin-1-ylcyclohexyl]-4-(trifluoromethyl)benzamide;2-methylsulfanyl-N-[(1R,2S)-2-pyrrolidin-1-ylcyclohexyl]-4-(trifluoromethyl)benzamide (PubChem CID 160548486) has the molecular formula C39H54F6N4O2S2 and a molecular weight of 789.01 g/mol. Its IUPAC name is methane;2-methylsulfanyl-N-[(1S,2S)-2-pyrrolidin-1-ylcyclohexyl]-4-(trifluoromethyl)benzamide;2-methylsulfanyl-N-[(1R,2S)-2-pyrrolidin-1-ylcyclohexyl]-4-(trifluoromethyl)benzamide.

Molecular Properties

Compound Namemethane;2-methylsulfanyl-N-[(1S,2S)-2-pyrrolidin-1-ylcyclohexyl]-4-(trifluoromethyl)benzamide;2-methylsulfanyl-N-[(1R,2S)-2-pyrrolidin-1-ylcyclohexyl]-4-(trifluoromethyl)benzamide
PubChem CID160548486
Molecular FormulaC39H54F6N4O2S2
Molecular Weight789.01 g/mol
Exact Mass788.36
IUPAC Namemethane;2-methylsulfanyl-N-[(1S,2S)-2-pyrrolidin-1-ylcyclohexyl]-4-(trifluoromethyl)benzamide;2-methylsulfanyl-N-[(1R,2S)-2-pyrrolidin-1-ylcyclohexyl]-4-(trifluoromethyl)benzamide
SMILESC.CSc1cc(C(F)(F)F)ccc1C(=O)N[C@@H]1CCCC[C@@H]1N1CCCC1.CSc1cc(C(F)(F)F)ccc1C(=O)N[C@H]1CCCC[C@@H]1N1CCCC1
InChIInChI=1S/2C19H25F3N2OS.CH4/c2*1-26-17-12-13(19(20,21)22)8-9-14(17)18(25)23-15-6-2-3-7-16(15)24-10-4-5-11-24;/h2*8-9,12,15-16H,2-7,10-11H2,1H3,(H,23,25);1H4/t15-,16+;15-,16-;/m10./s1
InChIKeyQXSZWARUBMTWSA-VESHKERWSA-N
XLogP9.76
TPSA64.68 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500789.01
LogP ≤ 59.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze methane;2-methylsulfanyl-N-[(1S,2S)-2-pyrrolidin-1-ylcyclohexyl]-4-(trifluoromethyl)benzamide;2-methylsulfanyl-N-[(1R,2S)-2-pyrrolidin-1-ylcyclohexyl]-4-(trifluoromethyl)benzamide with MolForge

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Related Compounds

2-methylsulfanyl-N-(4-pyrrolidin-1-yloxan-3-yl)-4-(trifluoromethyl)benzamide
CID 154462356
2-ethyl-N-[(1R,2S)-2-pyrrolidin-1-ylcyclohexyl]-4-(trifluoromethyl)benzamide
CID 51001073
N-[(1R,2S)-2-pyrrolidin-1-ylcyclopentyl]-2,4-bis(trifluoromethyl)benzamide
CID 58063002
2-methylsulfanyl-N-[(1R,2S)-2-pyrrolidin-1-ylcyclohexyl]-4,6-bis(trifluoromethyl)benzamide
CID 51000590
2,6-dimethyl-N-[(2R)-2-pyrrolidin-1-ylcyclopentyl]-4-(trifluoromethyl)benzamide
CID 162560127
2-methyl-N-[(1S,2R)-2-pyrrolidin-1-ylcyclohexyl]-4,6-bis(trifluoromethyl)benzamide
CID 58062892
2-methylsulfanyl-N-[(3R,4R)-4-pyrrolidin-1-yloxan-3-yl]-4,6-bis(trifluoromethyl)benzamide
CID 87369227
N-(1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl)-4-methylsulfanylbenzamide
CID 78876366
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
2-fluoro-N-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl)-4-methylbenzamide
CID 79795341
4-bromo-2-methyl-N-[(1R,2S)-2-pyrrolidin-1-ylcyclopentyl]benzamide
CID 66681471

Frequently Asked Questions

What is the IUPAC name of methane;2-methylsulfanyl-N-[(1S,2S)-2-pyrrolidin-1-ylcyclohexyl]-4-(trifluoromethyl)benzamide;2-methylsulfanyl-N-[(1R,2S)-2-pyrrolidin-1-ylcyclohexyl]-4-(trifluoromethyl)benzamide?
The IUPAC name of methane;2-methylsulfanyl-N-[(1S,2S)-2-pyrrolidin-1-ylcyclohexyl]-4-(trifluoromethyl)benzamide;2-methylsulfanyl-N-[(1R,2S)-2-pyrrolidin-1-ylcyclohexyl]-4-(trifluoromethyl)benzamide (CID 160548486) is methane;2-methylsulfanyl-N-[(1S,2S)-2-pyrrolidin-1-ylcyclohexyl]-4-(trifluoromethyl)benzamide;2-methylsulfanyl-N-[(1R,2S)-2-pyrrolidin-1-ylcyclohexyl]-4-(trifluoromethyl)benzamide.
What is the SMILES notation for methane;2-methylsulfanyl-N-[(1S,2S)-2-pyrrolidin-1-ylcyclohexyl]-4-(trifluoromethyl)benzamide;2-methylsulfanyl-N-[(1R,2S)-2-pyrrolidin-1-ylcyclohexyl]-4-(trifluoromethyl)benzamide?
The canonical SMILES for methane;2-methylsulfanyl-N-[(1S,2S)-2-pyrrolidin-1-ylcyclohexyl]-4-(trifluoromethyl)benzamide;2-methylsulfanyl-N-[(1R,2S)-2-pyrrolidin-1-ylcyclohexyl]-4-(trifluoromethyl)benzamide is C.CSc1cc(C(F)(F)F)ccc1C(=O)N[C@@H]1CCCC[C@@H]1N1CCCC1.CSc1cc(C(F)(F)F)ccc1C(=O)N[C@H]1CCCC[C@@H]1N1CCCC1.
What is the InChIKey of methane;2-methylsulfanyl-N-[(1S,2S)-2-pyrrolidin-1-ylcyclohexyl]-4-(trifluoromethyl)benzamide;2-methylsulfanyl-N-[(1R,2S)-2-pyrrolidin-1-ylcyclohexyl]-4-(trifluoromethyl)benzamide?
The InChIKey is QXSZWARUBMTWSA-VESHKERWSA-N. The full InChI is InChI=1S/2C19H25F3N2OS.CH4/c2*1-26-17-12-13(19(20,21)22)8-9-14(17)18(25)23-15-6-2-3-7-16(15)24-10-4-5-11-24;/h2*8-9,12,15-16H,2-7,10-11H2,1H3,(H,23,25);1H4/t15-,16+;15-,16-;/m10./s1.
What are the key properties of methane;2-methylsulfanyl-N-[(1S,2S)-2-pyrrolidin-1-ylcyclohexyl]-4-(trifluoromethyl)benzamide;2-methylsulfanyl-N-[(1R,2S)-2-pyrrolidin-1-ylcyclohexyl]-4-(trifluoromethyl)benzamide?
methane;2-methylsulfanyl-N-[(1S,2S)-2-pyrrolidin-1-ylcyclohexyl]-4-(trifluoromethyl)benzamide;2-methylsulfanyl-N-[(1R,2S)-2-pyrrolidin-1-ylcyclohexyl]-4-(trifluoromethyl)benzamide has a molecular weight of 789.01 g/mol, XLogP of 9.76, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methane;2-methylsulfanyl-N-[(1S,2S)-2-pyrrolidin-1-ylcyclohexyl]-4-(trifluoromethyl)benzamide;2-methylsulfanyl-N-[(1R,2S)-2-pyrrolidin-1-ylcyclohexyl]-4-(trifluoromethyl)benzamide is sourced from PubChem (CID 160548486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).