2-methylsulfanyl-N-[(1R,2S)-2-pyrrolidin-1-ylcyclohexyl]-4,6-bis(trifluoromethyl)benzamide

C20H24F6N2OS — CID 51000590

IUPAC2-methylsulfanyl-N-[(1R,2S)-2-pyrrolidin-1-ylcyclohexyl]-4,6-bis(trifluoromethyl)benzamide
SMILESCSc1cc(C(F)(F)F)cc(C(F)(F)F)c1C(=O)N[C@@H]1CCCC[C@@H]1N1CCCC1
InChIInChI=1S/C20H24F6N2OS/c1-30-16-11-12(19(21,22)23)10-13(20(24,25)26)17(16)18(29)27-14-6-2-3-7-15(14)28-8-4-5-9-28/h10-11,14-15H,2-9H2,1H3,(H,27,29)/t14-,15+/m1/s1
InChIKeyYMNNLLUVQWNOMS-CABCVRRESA-N
MW454.48 g/mol
LogP5.58
Rot. Bonds4

About 2-methylsulfanyl-N-[(1R,2S)-2-pyrrolidin-1-ylcyclohexyl]-4,6-bis(trifluoromethyl)benzamide

2-methylsulfanyl-N-[(1R,2S)-2-pyrrolidin-1-ylcyclohexyl]-4,6-bis(trifluoromethyl)benzamide (PubChem CID 51000590) has the molecular formula C20H24F6N2OS and a molecular weight of 454.48 g/mol. Its IUPAC name is 2-methylsulfanyl-N-[(1R,2S)-2-pyrrolidin-1-ylcyclohexyl]-4,6-bis(trifluoromethyl)benzamide.

Molecular Properties

Compound Name2-methylsulfanyl-N-[(1R,2S)-2-pyrrolidin-1-ylcyclohexyl]-4,6-bis(trifluoromethyl)benzamide
PubChem CID51000590
Molecular FormulaC20H24F6N2OS
Molecular Weight454.48 g/mol
Exact Mass454.15
IUPAC Name2-methylsulfanyl-N-[(1R,2S)-2-pyrrolidin-1-ylcyclohexyl]-4,6-bis(trifluoromethyl)benzamide
SMILESCSc1cc(C(F)(F)F)cc(C(F)(F)F)c1C(=O)N[C@@H]1CCCC[C@@H]1N1CCCC1
InChIInChI=1S/C20H24F6N2OS/c1-30-16-11-12(19(21,22)23)10-13(20(24,25)26)17(16)18(29)27-14-6-2-3-7-15(14)28-8-4-5-9-28/h10-11,14-15H,2-9H2,1H3,(H,27,29)/t14-,15+/m1/s1
InChIKeyYMNNLLUVQWNOMS-CABCVRRESA-N
XLogP5.58
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.48
LogP ≤ 55.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2-methylsulfanyl-N-[(1R,2S)-2-pyrrolidin-1-ylcyclohexyl]-4,6-bis(trifluoromethyl)benzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-methylsulfanyl-N-[(3R,4R)-4-pyrrolidin-1-yloxan-3-yl]-4,6-bis(trifluoromethyl)benzamide
CID 87369227
2-methyl-N-[(1S,2R)-2-pyrrolidin-1-ylcyclohexyl]-4,6-bis(trifluoromethyl)benzamide
CID 58062892
2-methylsulfanyl-N-[2-(2-pyrrolidin-1-ylcyclohexyl)ethenyl]-4,6-bis(trifluoromethyl)benzamide
CID 123616577
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
N-[(1S,2S)-2-cyclohexylcyclopentyl]-2-methylsulfanyl-4,6-bis(trifluoromethyl)benzamide
CID 162588547
2,6-dimethyl-N-[(2R)-2-pyrrolidin-1-ylcyclopentyl]-4-(trifluoromethyl)benzamide
CID 162560127
2-methoxy-6-methylsulfanyl-N-[(4R)-4-pyrrolidin-1-yloxan-3-yl]-4-(trifluoromethyl)benzamide
CID 90290964
2-methoxy-6-methylsulfanyl-N-[(3R,4S)-4-pyrrolidin-1-yloxan-3-yl]-4-(trifluoromethyl)benzamide
CID 53339569
2-methyl-N-[(3S,4R)-4-pyrrolidin-1-yloxan-3-yl]-4,6-bis(trifluoromethyl)benzamide
CID 53339572
N-[(1R,2S)-2-pyrrolidin-1-ylcyclopentyl]-2,4-bis(trifluoromethyl)benzamide
CID 58063002
2-cyclopropyl-N-[(3S)-4-pyrrolidin-1-yloxan-3-yl]-4,6-bis(trifluoromethyl)benzamide
CID 90290997
2-cyclopropyl-6-methoxy-N-[(1R,2S)-2-pyrrolidin-1-ylcyclopentyl]-4-(trifluoromethyl)benzamide
CID 51001234

Frequently Asked Questions

What is the IUPAC name of 2-methylsulfanyl-N-[(1R,2S)-2-pyrrolidin-1-ylcyclohexyl]-4,6-bis(trifluoromethyl)benzamide?
The IUPAC name of 2-methylsulfanyl-N-[(1R,2S)-2-pyrrolidin-1-ylcyclohexyl]-4,6-bis(trifluoromethyl)benzamide (CID 51000590) is 2-methylsulfanyl-N-[(1R,2S)-2-pyrrolidin-1-ylcyclohexyl]-4,6-bis(trifluoromethyl)benzamide.
What is the SMILES notation for 2-methylsulfanyl-N-[(1R,2S)-2-pyrrolidin-1-ylcyclohexyl]-4,6-bis(trifluoromethyl)benzamide?
The canonical SMILES for 2-methylsulfanyl-N-[(1R,2S)-2-pyrrolidin-1-ylcyclohexyl]-4,6-bis(trifluoromethyl)benzamide is CSc1cc(C(F)(F)F)cc(C(F)(F)F)c1C(=O)N[C@@H]1CCCC[C@@H]1N1CCCC1.
What is the InChIKey of 2-methylsulfanyl-N-[(1R,2S)-2-pyrrolidin-1-ylcyclohexyl]-4,6-bis(trifluoromethyl)benzamide?
The InChIKey is YMNNLLUVQWNOMS-CABCVRRESA-N. The full InChI is InChI=1S/C20H24F6N2OS/c1-30-16-11-12(19(21,22)23)10-13(20(24,25)26)17(16)18(29)27-14-6-2-3-7-15(14)28-8-4-5-9-28/h10-11,14-15H,2-9H2,1H3,(H,27,29)/t14-,15+/m1/s1.
What are the key properties of 2-methylsulfanyl-N-[(1R,2S)-2-pyrrolidin-1-ylcyclohexyl]-4,6-bis(trifluoromethyl)benzamide?
2-methylsulfanyl-N-[(1R,2S)-2-pyrrolidin-1-ylcyclohexyl]-4,6-bis(trifluoromethyl)benzamide has a molecular weight of 454.48 g/mol, XLogP of 5.58, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylsulfanyl-N-[(1R,2S)-2-pyrrolidin-1-ylcyclohexyl]-4,6-bis(trifluoromethyl)benzamide is sourced from PubChem (CID 51000590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).