(2S)-N-methylsulfonyl-2-[4-[[4-(trifluoromethyl)-1,3-oxazol-2-yl]amino]phenyl]propanamide

C14H14F3N3O4S — CID 45111225

IUPAC(2S)-N-methylsulfonyl-2-[4-[[4-(trifluoromethyl)-1,3-oxazol-2-yl]amino]phenyl]propanamide
SMILESC[C@H](C(=O)NS(C)(=O)=O)c1ccc(Nc2nc(C(F)(F)F)co2)cc1
InChIInChI=1S/C14H14F3N3O4S/c1-8(12(21)20-25(2,22)23)9-3-5-10(6-4-9)18-13-19-11(7-24-13)14(15,16)17/h3-8H,1-2H3,(H,18,19)(H,20,21)/t8-/m0/s1
InChIKeyRVJASERIKHZILI-QMMMGPOBSA-N
MW377.34 g/mol
LogP2.62
Rot. Bonds5

About (2S)-N-methylsulfonyl-2-[4-[[4-(trifluoromethyl)-1,3-oxazol-2-yl]amino]phenyl]propanamide

(2S)-N-methylsulfonyl-2-[4-[[4-(trifluoromethyl)-1,3-oxazol-2-yl]amino]phenyl]propanamide (PubChem CID 45111225) has the molecular formula C14H14F3N3O4S and a molecular weight of 377.34 g/mol. Its IUPAC name is (2S)-N-methylsulfonyl-2-[4-[[4-(trifluoromethyl)-1,3-oxazol-2-yl]amino]phenyl]propanamide.

Molecular Properties

Compound Name(2S)-N-methylsulfonyl-2-[4-[[4-(trifluoromethyl)-1,3-oxazol-2-yl]amino]phenyl]propanamide
PubChem CID45111225
Molecular FormulaC14H14F3N3O4S
Molecular Weight377.34 g/mol
Exact Mass377.07
IUPAC Name(2S)-N-methylsulfonyl-2-[4-[[4-(trifluoromethyl)-1,3-oxazol-2-yl]amino]phenyl]propanamide
SMILESC[C@H](C(=O)NS(C)(=O)=O)c1ccc(Nc2nc(C(F)(F)F)co2)cc1
InChIInChI=1S/C14H14F3N3O4S/c1-8(12(21)20-25(2,22)23)9-3-5-10(6-4-9)18-13-19-11(7-24-13)14(15,16)17/h3-8H,1-2H3,(H,18,19)(H,20,21)/t8-/m0/s1
InChIKeyRVJASERIKHZILI-QMMMGPOBSA-N
XLogP2.62
TPSA101.30 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.34
LogP ≤ 52.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

(2S)-N-hydroxy-2-[4-[[4-(trifluoromethyl)-1,3-oxazol-2-yl]amino]phenyl]propanamide
CID 45111070
2-(4-((4-(Trifluoromethyl)oxazol-2-yl)amino)phenyl)propanoic acid
CID 45111223
(R)-2-(4-((4-(Trifluoromethyl)oxazol-2-yl)amino)phenyl)propanoic acid
CID 45111226
(2S)-N-[(2S)-1-amino-1-oxopropan-2-yl]-2-[4-[[4-(trifluoromethyl)-1,3-oxazol-2-yl]amino]phenyl]propanamide
CID 45111372
(2S)-2-[4-[methyl-[4-(trifluoromethyl)-1,3-oxazol-2-yl]amino]phenyl]propanamide
CID 45111374
(S)-2-(4-((4-(Trifluoromethyl)oxazol-2-yl)amino)phenyl)propanamide
CID 45111376
(2S)-2-{[(2S)-2-(4-{[4-(Trifluoromethyl)-1,3-oxazol-2-yl]amino}phenyl)propanoyl]amino}propanoic acid
CID 45111377
N-[2-(tert-butylamino)-2-oxoethyl]-2-[4-[[4-(trifluoromethyl)-1,3-oxazol-2-yl]amino]phenyl]propanamide
CID 52915199
(S)-2-(4-((4-(Trifluoromethyl)oxazol-2-yl)amino)phenyl)propanoic acid
CID 58409170
(R)-Methyl 2-(4-((4-(trifluoromethyl)oxazol-2-yl)amino)phenyl)propanoate
CID 66636924
(2R)-2-[4-[[4-(trifluoromethyl)-1,3-oxazol-2-yl]amino]phenyl]butanoic acid
CID 66636925
2-Methyl-2-[4-[[4-(trifluoromethyl)-1,3-oxazol-2-yl]amino]phenyl]propanoic acid
CID 66636926

Frequently Asked Questions

What is the IUPAC name of (2S)-N-methylsulfonyl-2-[4-[[4-(trifluoromethyl)-1,3-oxazol-2-yl]amino]phenyl]propanamide?
The IUPAC name of (2S)-N-methylsulfonyl-2-[4-[[4-(trifluoromethyl)-1,3-oxazol-2-yl]amino]phenyl]propanamide (CID 45111225) is (2S)-N-methylsulfonyl-2-[4-[[4-(trifluoromethyl)-1,3-oxazol-2-yl]amino]phenyl]propanamide.
What is the SMILES notation for (2S)-N-methylsulfonyl-2-[4-[[4-(trifluoromethyl)-1,3-oxazol-2-yl]amino]phenyl]propanamide?
The canonical SMILES for (2S)-N-methylsulfonyl-2-[4-[[4-(trifluoromethyl)-1,3-oxazol-2-yl]amino]phenyl]propanamide is C[C@H](C(=O)NS(C)(=O)=O)c1ccc(Nc2nc(C(F)(F)F)co2)cc1.
What is the InChIKey of (2S)-N-methylsulfonyl-2-[4-[[4-(trifluoromethyl)-1,3-oxazol-2-yl]amino]phenyl]propanamide?
The InChIKey is RVJASERIKHZILI-QMMMGPOBSA-N. The full InChI is InChI=1S/C14H14F3N3O4S/c1-8(12(21)20-25(2,22)23)9-3-5-10(6-4-9)18-13-19-11(7-24-13)14(15,16)17/h3-8H,1-2H3,(H,18,19)(H,20,21)/t8-/m0/s1.
What are the key properties of (2S)-N-methylsulfonyl-2-[4-[[4-(trifluoromethyl)-1,3-oxazol-2-yl]amino]phenyl]propanamide?
(2S)-N-methylsulfonyl-2-[4-[[4-(trifluoromethyl)-1,3-oxazol-2-yl]amino]phenyl]propanamide has a molecular weight of 377.34 g/mol, XLogP of 2.62, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-methylsulfonyl-2-[4-[[4-(trifluoromethyl)-1,3-oxazol-2-yl]amino]phenyl]propanamide is sourced from PubChem (CID 45111225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).