2-methylsulfanyl-N-[[2-methyl-4-[[(2R)-3,3,3-trifluoro-2-hydroxy-2-[3-(trifluoromethyl)phenyl]propyl]amino]phenyl]methyl]acetamide

C21H22F6N2O2S — CID 125497774

IUPAC2-methylsulfanyl-N-[[2-methyl-4-[[(2R)-3,3,3-trifluoro-2-hydroxy-2-[3-(trifluoromethyl)phenyl]propyl]amino]phenyl]methyl]acetamide
SMILESCSCC(=O)NCc1ccc(NC[C@](O)(c2cccc(C(F)(F)F)c2)C(F)(F)F)cc1C
InChIInChI=1S/C21H22F6N2O2S/c1-13-8-17(7-6-14(13)10-28-18(30)11-32-2)29-12-19(31,21(25,26)27)15-4-3-5-16(9-15)20(22,23)24/h3-9,29,31H,10-12H2,1-2H3,(H,28,30)/t19-/m0/s1
InChIKeyRTTHCEPLDGGRPF-IBGZPJMESA-N
MW480.47 g/mol
LogP4.86
Rot. Bonds8

About 2-methylsulfanyl-N-[[2-methyl-4-[[(2R)-3,3,3-trifluoro-2-hydroxy-2-[3-(trifluoromethyl)phenyl]propyl]amino]phenyl]methyl]acetamide

2-methylsulfanyl-N-[[2-methyl-4-[[(2R)-3,3,3-trifluoro-2-hydroxy-2-[3-(trifluoromethyl)phenyl]propyl]amino]phenyl]methyl]acetamide (PubChem CID 125497774) has the molecular formula C21H22F6N2O2S and a molecular weight of 480.47 g/mol. Its IUPAC name is 2-methylsulfanyl-N-[[2-methyl-4-[[(2R)-3,3,3-trifluoro-2-hydroxy-2-[3-(trifluoromethyl)phenyl]propyl]amino]phenyl]methyl]acetamide.

Molecular Properties

Compound Name2-methylsulfanyl-N-[[2-methyl-4-[[(2R)-3,3,3-trifluoro-2-hydroxy-2-[3-(trifluoromethyl)phenyl]propyl]amino]phenyl]methyl]acetamide
PubChem CID125497774
Molecular FormulaC21H22F6N2O2S
Molecular Weight480.47 g/mol
Exact Mass480.13
IUPAC Name2-methylsulfanyl-N-[[2-methyl-4-[[(2R)-3,3,3-trifluoro-2-hydroxy-2-[3-(trifluoromethyl)phenyl]propyl]amino]phenyl]methyl]acetamide
SMILESCSCC(=O)NCc1ccc(NC[C@](O)(c2cccc(C(F)(F)F)c2)C(F)(F)F)cc1C
InChIInChI=1S/C21H22F6N2O2S/c1-13-8-17(7-6-14(13)10-28-18(30)11-32-2)29-12-19(31,21(25,26)27)15-4-3-5-16(9-15)20(22,23)24/h3-9,29,31H,10-12H2,1-2H3,(H,28,30)/t19-/m0/s1
InChIKeyRTTHCEPLDGGRPF-IBGZPJMESA-N
XLogP4.86
TPSA61.36 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.47
LogP ≤ 54.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

3,3,3-trifluoro-N-[[2-methyl-4-[[(2R)-3,3,3-trifluoro-2-hydroxy-2-[3-(trifluoromethyl)phenyl]propyl]amino]phenyl]methyl]propanamide
CID 125498154
N-[[2-chloro-4-[[(2S)-3,3,3-trifluoro-2-hydroxy-2-[3-(trifluoromethyl)phenyl]propyl]amino]phenyl]methyl]butanamide
CID 125498189
N-[[4-[[(2S)-2-(3,5-dibromophenyl)-3,3,3-trifluoro-2-hydroxypropyl]amino]-2-methylphenyl]methyl]propanamide
CID 125498488
2-methylsulfonyl-N-[[4-[[(2S)-3,3,3-trifluoro-2-hydroxy-2-[3-(trifluoromethyl)phenyl]propyl]amino]phenyl]methyl]acetamide
CID 125497395
3-methoxy-N-[[4-[[(2R)-3,3,3-trifluoro-2-hydroxy-2-[3-(trifluoromethyl)phenyl]propyl]amino]phenyl]methyl]propanamide
CID 125497360
2-methylsulfanyl-N-[[4-[[(2S)-3,3,3-trifluoro-2-hydroxy-2-(3,4,5-trichlorophenyl)propyl]amino]phenyl]methyl]acetamide
CID 125497851
3-methoxy-N-[[2-methyl-4-[[(2S)-3,3,3-trifluoro-2-hydroxy-2-(3,4,5-trichlorophenyl)propyl]amino]phenyl]methyl]propanamide
CID 125497447
1-ethyl-3-[[4-[[(2R)-3,3,3-trifluoro-2-hydroxy-2-[3-(trifluoromethyl)phenyl]propyl]amino]phenyl]methyl]urea
CID 125498123
N-[[4-[[(2S)-2-[3,5-bis(trifluoromethyl)phenyl]-3,3,3-trifluoro-2-hydroxypropyl]amino]-2-(trifluoromethyl)phenyl]methyl]-2-methylsulfonylacetamide
CID 125498609
tert-butyl N-[[2-methyl-4-[[(2R)-3,3,3-trifluoro-2-hydroxy-2-(3,4,5-trichlorophenyl)propyl]amino]phenyl]methyl]carbamate
CID 125497168
N-[[2-methyl-4-[[(2R)-3,3,3-trifluoro-2-hydroxy-2-(3,4,5-trichlorophenyl)propyl]amino]phenyl]methyl]cyclopropanecarboxamide
CID 125498032
(3S)-N-[[4-[[(2R)-2-[3,5-bis(trifluoromethyl)phenyl]-3,3,3-trifluoro-2-hydroxypropyl]amino]-2-chlorophenyl]methyl]-3-methoxybutanamide
CID 125498443

Frequently Asked Questions

What is the IUPAC name of 2-methylsulfanyl-N-[[2-methyl-4-[[(2R)-3,3,3-trifluoro-2-hydroxy-2-[3-(trifluoromethyl)phenyl]propyl]amino]phenyl]methyl]acetamide?
The IUPAC name of 2-methylsulfanyl-N-[[2-methyl-4-[[(2R)-3,3,3-trifluoro-2-hydroxy-2-[3-(trifluoromethyl)phenyl]propyl]amino]phenyl]methyl]acetamide (CID 125497774) is 2-methylsulfanyl-N-[[2-methyl-4-[[(2R)-3,3,3-trifluoro-2-hydroxy-2-[3-(trifluoromethyl)phenyl]propyl]amino]phenyl]methyl]acetamide.
What is the SMILES notation for 2-methylsulfanyl-N-[[2-methyl-4-[[(2R)-3,3,3-trifluoro-2-hydroxy-2-[3-(trifluoromethyl)phenyl]propyl]amino]phenyl]methyl]acetamide?
The canonical SMILES for 2-methylsulfanyl-N-[[2-methyl-4-[[(2R)-3,3,3-trifluoro-2-hydroxy-2-[3-(trifluoromethyl)phenyl]propyl]amino]phenyl]methyl]acetamide is CSCC(=O)NCc1ccc(NC[C@](O)(c2cccc(C(F)(F)F)c2)C(F)(F)F)cc1C.
What is the InChIKey of 2-methylsulfanyl-N-[[2-methyl-4-[[(2R)-3,3,3-trifluoro-2-hydroxy-2-[3-(trifluoromethyl)phenyl]propyl]amino]phenyl]methyl]acetamide?
The InChIKey is RTTHCEPLDGGRPF-IBGZPJMESA-N. The full InChI is InChI=1S/C21H22F6N2O2S/c1-13-8-17(7-6-14(13)10-28-18(30)11-32-2)29-12-19(31,21(25,26)27)15-4-3-5-16(9-15)20(22,23)24/h3-9,29,31H,10-12H2,1-2H3,(H,28,30)/t19-/m0/s1.
What are the key properties of 2-methylsulfanyl-N-[[2-methyl-4-[[(2R)-3,3,3-trifluoro-2-hydroxy-2-[3-(trifluoromethyl)phenyl]propyl]amino]phenyl]methyl]acetamide?
2-methylsulfanyl-N-[[2-methyl-4-[[(2R)-3,3,3-trifluoro-2-hydroxy-2-[3-(trifluoromethyl)phenyl]propyl]amino]phenyl]methyl]acetamide has a molecular weight of 480.47 g/mol, XLogP of 4.86, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylsulfanyl-N-[[2-methyl-4-[[(2R)-3,3,3-trifluoro-2-hydroxy-2-[3-(trifluoromethyl)phenyl]propyl]amino]phenyl]methyl]acetamide is sourced from PubChem (CID 125497774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).