(2R)-2-amino-3-(1H-imidazol-5-yl)-N-[[4-(trifluoromethylsulfanyl)phenyl]methyl]propanamide

C14H15F3N4OS — CID 156554587

IUPAC(2R)-2-amino-3-(1H-imidazol-5-yl)-N-[[4-(trifluoromethylsulfanyl)phenyl]methyl]propanamide
SMILESN[C@H](Cc1cnc[nH]1)C(=O)NCc1ccc(SC(F)(F)F)cc1
InChIInChI=1S/C14H15F3N4OS/c15-14(16,17)23-11-3-1-9(2-4-11)6-20-13(22)12(18)5-10-7-19-8-21-10/h1-4,7-8,12H,5-6,18H2,(H,19,21)(H,20,22)/t12-/m1/s1
InChIKeyCYTLJLLFGURITO-GFCCVEGCSA-N
MW344.36 g/mol
LogP2.21
Rot. Bonds6

About (2R)-2-amino-3-(1H-imidazol-5-yl)-N-[[4-(trifluoromethylsulfanyl)phenyl]methyl]propanamide

(2R)-2-amino-3-(1H-imidazol-5-yl)-N-[[4-(trifluoromethylsulfanyl)phenyl]methyl]propanamide (PubChem CID 156554587) has the molecular formula C14H15F3N4OS and a molecular weight of 344.36 g/mol. Its IUPAC name is (2R)-2-amino-3-(1H-imidazol-5-yl)-N-[[4-(trifluoromethylsulfanyl)phenyl]methyl]propanamide.

Molecular Properties

Compound Name(2R)-2-amino-3-(1H-imidazol-5-yl)-N-[[4-(trifluoromethylsulfanyl)phenyl]methyl]propanamide
PubChem CID156554587
Molecular FormulaC14H15F3N4OS
Molecular Weight344.36 g/mol
Exact Mass344.09
IUPAC Name(2R)-2-amino-3-(1H-imidazol-5-yl)-N-[[4-(trifluoromethylsulfanyl)phenyl]methyl]propanamide
SMILESN[C@H](Cc1cnc[nH]1)C(=O)NCc1ccc(SC(F)(F)F)cc1
InChIInChI=1S/C14H15F3N4OS/c15-14(16,17)23-11-3-1-9(2-4-11)6-20-13(22)12(18)5-10-7-19-8-21-10/h1-4,7-8,12H,5-6,18H2,(H,19,21)(H,20,22)/t12-/m1/s1
InChIKeyCYTLJLLFGURITO-GFCCVEGCSA-N
XLogP2.21
TPSA83.80 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.36
LogP ≤ 52.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

2-amino-3-(1H-imidazol-5-yl)-N-[(4-methoxyphenyl)methyl]propanamide
CID 156533952
(2R)-2-amino-N-[2-(4-fluorophenyl)ethyl]-3-(1H-imidazol-5-yl)propanamide
CID 156533963
(2S)-2-amino-N-[[4-(3,4-dihydro-2H-chromen-6-yl)phenyl]methyl]-3-(1H-imidazol-5-yl)propanamide;2,2,2-trifluoroacetic acid
CID 167758195
(2R)-2-amino-3-(1H-imidazol-5-yl)-N-[2-[2-(trifluoromethyl)phenyl]ethyl]propanamide
CID 146440123
(2S)-2-amino-3-(1H-imidazol-5-yl)-N-(3-methylsulfanylpropyl)propanamide
CID 171776509
(2S)-2-amino-N-(3-aminopropyl)-3-(1H-imidazol-5-yl)propanamide
CID 67571460
2-amino-3-(1H-imidazol-5-yl)-N-(3-phenylpropyl)propanamide
CID 156533932
(2S)-2-amino-3-((2,4-13C2)1H-imidazol-5-yl)(113C)propanoic acid
CID 102176482
(2S)-2-amino-N-(2,3-dihydroxypropyl)-3-(1H-imidazol-5-yl)propanamide
CID 11550389
(2S)-2-amino-3-(1H-imidazol-5-yl)-N-(2-methoxyethyl)propanamide
CID 68976310
(2S)-2-amino-N-dodecyl-3-(1H-imidazol-5-yl)propanamide
CID 10805811
(2S)-2-amino-3-(1H-imidazol-5-yl)propanoic acid;gallane
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Frequently Asked Questions

What is the IUPAC name of (2R)-2-amino-3-(1H-imidazol-5-yl)-N-[[4-(trifluoromethylsulfanyl)phenyl]methyl]propanamide?
The IUPAC name of (2R)-2-amino-3-(1H-imidazol-5-yl)-N-[[4-(trifluoromethylsulfanyl)phenyl]methyl]propanamide (CID 156554587) is (2R)-2-amino-3-(1H-imidazol-5-yl)-N-[[4-(trifluoromethylsulfanyl)phenyl]methyl]propanamide.
What is the SMILES notation for (2R)-2-amino-3-(1H-imidazol-5-yl)-N-[[4-(trifluoromethylsulfanyl)phenyl]methyl]propanamide?
The canonical SMILES for (2R)-2-amino-3-(1H-imidazol-5-yl)-N-[[4-(trifluoromethylsulfanyl)phenyl]methyl]propanamide is N[C@H](Cc1cnc[nH]1)C(=O)NCc1ccc(SC(F)(F)F)cc1.
What is the InChIKey of (2R)-2-amino-3-(1H-imidazol-5-yl)-N-[[4-(trifluoromethylsulfanyl)phenyl]methyl]propanamide?
The InChIKey is CYTLJLLFGURITO-GFCCVEGCSA-N. The full InChI is InChI=1S/C14H15F3N4OS/c15-14(16,17)23-11-3-1-9(2-4-11)6-20-13(22)12(18)5-10-7-19-8-21-10/h1-4,7-8,12H,5-6,18H2,(H,19,21)(H,20,22)/t12-/m1/s1.
What are the key properties of (2R)-2-amino-3-(1H-imidazol-5-yl)-N-[[4-(trifluoromethylsulfanyl)phenyl]methyl]propanamide?
(2R)-2-amino-3-(1H-imidazol-5-yl)-N-[[4-(trifluoromethylsulfanyl)phenyl]methyl]propanamide has a molecular weight of 344.36 g/mol, XLogP of 2.21, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-amino-3-(1H-imidazol-5-yl)-N-[[4-(trifluoromethylsulfanyl)phenyl]methyl]propanamide is sourced from PubChem (CID 156554587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).