N-[(5S)-2-amino-5-[3-(trifluoromethyl)phenyl]cyclohexyl]-2-(dimethylamino)-N-methylacetamide

C18H26F3N3O — CID 139444020

IUPACN-[(5S)-2-amino-5-[3-(trifluoromethyl)phenyl]cyclohexyl]-2-(dimethylamino)-N-methylacetamide
SMILESCN(C)CC(=O)N(C)C1C[C@@H](c2cccc(C(F)(F)F)c2)CCC1N
InChIInChI=1S/C18H26F3N3O/c1-23(2)11-17(25)24(3)16-10-13(7-8-15(16)22)12-5-4-6-14(9-12)18(19,20)21/h4-6,9,13,15-16H,7-8,10-11,22H2,1-3H3/t13-,15?,16?/m0/s1
InChIKeyMLJMQLIHFUOEAG-JEYLPNPQSA-N
MW357.42 g/mol
LogP2.69
Rot. Bonds4

About N-[(5S)-2-amino-5-[3-(trifluoromethyl)phenyl]cyclohexyl]-2-(dimethylamino)-N-methylacetamide

N-[(5S)-2-amino-5-[3-(trifluoromethyl)phenyl]cyclohexyl]-2-(dimethylamino)-N-methylacetamide (PubChem CID 139444020) has the molecular formula C18H26F3N3O and a molecular weight of 357.42 g/mol. Its IUPAC name is N-[(5S)-2-amino-5-[3-(trifluoromethyl)phenyl]cyclohexyl]-2-(dimethylamino)-N-methylacetamide.

Molecular Properties

Compound NameN-[(5S)-2-amino-5-[3-(trifluoromethyl)phenyl]cyclohexyl]-2-(dimethylamino)-N-methylacetamide
PubChem CID139444020
Molecular FormulaC18H26F3N3O
Molecular Weight357.42 g/mol
Exact Mass357.20
IUPAC NameN-[(5S)-2-amino-5-[3-(trifluoromethyl)phenyl]cyclohexyl]-2-(dimethylamino)-N-methylacetamide
SMILESCN(C)CC(=O)N(C)C1C[C@@H](c2cccc(C(F)(F)F)c2)CCC1N
InChIInChI=1S/C18H26F3N3O/c1-23(2)11-17(25)24(3)16-10-13(7-8-15(16)22)12-5-4-6-14(9-12)18(19,20)21/h4-6,9,13,15-16H,7-8,10-11,22H2,1-3H3/t13-,15?,16?/m0/s1
InChIKeyMLJMQLIHFUOEAG-JEYLPNPQSA-N
XLogP2.69
TPSA49.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.42
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl-[(1S,2S,4R)-2-(dimethylamino)-4-[3-(trifluoromethyl)phenyl]cyclohexyl]carbamic acid
CID 146472147
(1S,2S,4S)-2-[methyl(propyl)amino]-4-[3-(trifluoromethyl)phenyl]cyclohexan-1-ol
CID 159954904
[(1S,2S,4S)-2-[[2-(dimethylamino)acetyl]amino]-4-[3-(trifluoromethyl)phenyl]cyclohexyl]carbamic acid
CID 139433640
N-[(2S,5S)-2-[2-chloro-5-fluoro-4-(pyrimidin-4-ylsulfamoyl)anilino]-5-[3-(trifluoromethyl)phenyl]cyclohexyl]-2-(dimethylamino)-N-methylacetamide
CID 139444112
1-cyclopropyl-3-(trifluoromethyl)benzene
CID 12509713
cis-(1R,3S)-N-ethyl-N-methyl-3-[3-(trifluoromethyl)phenyl]cyclohexan-1-amine
CID 153367450
(1R,2R,4R)-1-N,1-N,2-N-trimethyl-4-[3-(trifluoromethyl)phenyl]cyclohexane-1,2-diamine
CID 134459131
1-[(2R,3S)-3-amino-2-[[4-[3-(trifluoromethyl)phenyl]cyclohexyl]oxymethyl]piperidin-1-yl]ethanone
CID 166990634
3-[3-(trifluoromethyl)phenyl]cyclohexan-1-amine
CID 64502717
N,N-diethyl-3-[3-(trifluoromethyl)phenyl]cyclohexan-1-amine
CID 153367568
1-cyclopropyl-3-(trifluoromethyl)benzene;formonitrile
CID 159608211
2-N,2-N,1-trimethyl-4-[3-(trifluoromethyl)phenyl]cyclohexane-1,2-diamine
CID 172692197

Frequently Asked Questions

What is the IUPAC name of N-[(5S)-2-amino-5-[3-(trifluoromethyl)phenyl]cyclohexyl]-2-(dimethylamino)-N-methylacetamide?
The IUPAC name of N-[(5S)-2-amino-5-[3-(trifluoromethyl)phenyl]cyclohexyl]-2-(dimethylamino)-N-methylacetamide (CID 139444020) is N-[(5S)-2-amino-5-[3-(trifluoromethyl)phenyl]cyclohexyl]-2-(dimethylamino)-N-methylacetamide.
What is the SMILES notation for N-[(5S)-2-amino-5-[3-(trifluoromethyl)phenyl]cyclohexyl]-2-(dimethylamino)-N-methylacetamide?
The canonical SMILES for N-[(5S)-2-amino-5-[3-(trifluoromethyl)phenyl]cyclohexyl]-2-(dimethylamino)-N-methylacetamide is CN(C)CC(=O)N(C)C1C[C@@H](c2cccc(C(F)(F)F)c2)CCC1N.
What is the InChIKey of N-[(5S)-2-amino-5-[3-(trifluoromethyl)phenyl]cyclohexyl]-2-(dimethylamino)-N-methylacetamide?
The InChIKey is MLJMQLIHFUOEAG-JEYLPNPQSA-N. The full InChI is InChI=1S/C18H26F3N3O/c1-23(2)11-17(25)24(3)16-10-13(7-8-15(16)22)12-5-4-6-14(9-12)18(19,20)21/h4-6,9,13,15-16H,7-8,10-11,22H2,1-3H3/t13-,15?,16?/m0/s1.
What are the key properties of N-[(5S)-2-amino-5-[3-(trifluoromethyl)phenyl]cyclohexyl]-2-(dimethylamino)-N-methylacetamide?
N-[(5S)-2-amino-5-[3-(trifluoromethyl)phenyl]cyclohexyl]-2-(dimethylamino)-N-methylacetamide has a molecular weight of 357.42 g/mol, XLogP of 2.69, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5S)-2-amino-5-[3-(trifluoromethyl)phenyl]cyclohexyl]-2-(dimethylamino)-N-methylacetamide is sourced from PubChem (CID 139444020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).