(2S)-2-amino-4-methylsulfanyl-N-[4-(trifluoromethyl)cyclohexyl]butanamide

C12H21F3N2OS — CID 61179917

IUPAC(2S)-2-amino-4-methylsulfanyl-N-[4-(trifluoromethyl)cyclohexyl]butanamide
SMILESCSCC[C@H](N)C(=O)NC1CCC(C(F)(F)F)CC1
InChIInChI=1S/C12H21F3N2OS/c1-19-7-6-10(16)11(18)17-9-4-2-8(3-5-9)12(13,14)15/h8-10H,2-7,16H2,1H3,(H,17,18)/t8?,9?,10-/m0/s1
InChIKeyOIWZQQRIIKGGSI-RTBKNWGFSA-N
MW298.37 g/mol
LogP2.30
Rot. Bonds5

About (2S)-2-amino-4-methylsulfanyl-N-[4-(trifluoromethyl)cyclohexyl]butanamide

(2S)-2-amino-4-methylsulfanyl-N-[4-(trifluoromethyl)cyclohexyl]butanamide (PubChem CID 61179917) has the molecular formula C12H21F3N2OS and a molecular weight of 298.37 g/mol. Its IUPAC name is (2S)-2-amino-4-methylsulfanyl-N-[4-(trifluoromethyl)cyclohexyl]butanamide.

Molecular Properties

Compound Name(2S)-2-amino-4-methylsulfanyl-N-[4-(trifluoromethyl)cyclohexyl]butanamide
PubChem CID61179917
Molecular FormulaC12H21F3N2OS
Molecular Weight298.37 g/mol
Exact Mass298.13
IUPAC Name(2S)-2-amino-4-methylsulfanyl-N-[4-(trifluoromethyl)cyclohexyl]butanamide
SMILESCSCC[C@H](N)C(=O)NC1CCC(C(F)(F)F)CC1
InChIInChI=1S/C12H21F3N2OS/c1-19-7-6-10(16)11(18)17-9-4-2-8(3-5-9)12(13,14)15/h8-10H,2-7,16H2,1H3,(H,17,18)/t8?,9?,10-/m0/s1
InChIKeyOIWZQQRIIKGGSI-RTBKNWGFSA-N
XLogP2.30
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.37
LogP ≤ 52.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-(carbamoylamino)-N-(cyclohexylmethyl)-4-methylsulfanylbutanamide
CID 2998764
N-[(2R)-1-(methylamino)-3-methylsulfanyl-1-oxopropan-2-yl]cyclohexanecarboxamide
CID 145989285
3-sulfanyl-N-[4-(trifluoromethyl)cyclohexyl]propanamide
CID 177680703
2-amino-3-methyl-N-[3-(trifluoromethyl)cyclohexyl]butanamide
CID 43711805
2-amino-4-methylsulfonyl-N-[3-(trifluoromethyl)cyclohexyl]butanamide
CID 43711814
N-[3-(trifluoromethyl)cyclohexyl]-1,3-thiazolidine-4-carboxamide
CID 43711820
2-amino-N-[3-(trifluoromethyl)cyclohexyl]butanamide
CID 43711822
2-amino-3-methyl-N-[4-(trifluoromethyl)cyclohexyl]butanamide
CID 43712675
2-amino-N-[4-(trifluoromethyl)cyclohexyl]propanamide
CID 43712683
2-amino-4-methylsulfonyl-N-[4-(trifluoromethyl)cyclohexyl]butanamide
CID 43712684
2-amino-3-methyl-N-[4-(trifluoromethyl)cyclohexyl]pentanamide
CID 43712686
2-amino-4-methyl-N-[4-(trifluoromethyl)cyclohexyl]pentanamide
CID 43712688

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-4-methylsulfanyl-N-[4-(trifluoromethyl)cyclohexyl]butanamide?
The IUPAC name of (2S)-2-amino-4-methylsulfanyl-N-[4-(trifluoromethyl)cyclohexyl]butanamide (CID 61179917) is (2S)-2-amino-4-methylsulfanyl-N-[4-(trifluoromethyl)cyclohexyl]butanamide.
What is the SMILES notation for (2S)-2-amino-4-methylsulfanyl-N-[4-(trifluoromethyl)cyclohexyl]butanamide?
The canonical SMILES for (2S)-2-amino-4-methylsulfanyl-N-[4-(trifluoromethyl)cyclohexyl]butanamide is CSCC[C@H](N)C(=O)NC1CCC(C(F)(F)F)CC1.
What is the InChIKey of (2S)-2-amino-4-methylsulfanyl-N-[4-(trifluoromethyl)cyclohexyl]butanamide?
The InChIKey is OIWZQQRIIKGGSI-RTBKNWGFSA-N. The full InChI is InChI=1S/C12H21F3N2OS/c1-19-7-6-10(16)11(18)17-9-4-2-8(3-5-9)12(13,14)15/h8-10H,2-7,16H2,1H3,(H,17,18)/t8?,9?,10-/m0/s1.
What are the key properties of (2S)-2-amino-4-methylsulfanyl-N-[4-(trifluoromethyl)cyclohexyl]butanamide?
(2S)-2-amino-4-methylsulfanyl-N-[4-(trifluoromethyl)cyclohexyl]butanamide has a molecular weight of 298.37 g/mol, XLogP of 2.30, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-4-methylsulfanyl-N-[4-(trifluoromethyl)cyclohexyl]butanamide is sourced from PubChem (CID 61179917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).