(2S)-2-methyl-N-[(1-methylimidazol-2-yl)methyl]-3-[4-(trifluoromethoxy)phenyl]propanamide

C16H18F3N3O2 — CID 164643316

IUPAC(2S)-2-methyl-N-[(1-methylimidazol-2-yl)methyl]-3-[4-(trifluoromethoxy)phenyl]propanamide
SMILESC[C@@H](Cc1ccc(OC(F)(F)F)cc1)C(=O)NCc1nccn1C
InChIInChI=1S/C16H18F3N3O2/c1-11(15(23)21-10-14-20-7-8-22(14)2)9-12-3-5-13(6-4-12)24-16(17,18)19/h3-8,11H,9-10H2,1-2H3,(H,21,23)/t11-/m0/s1
InChIKeyNGZAJHQLUCXVEN-NSHDSACASA-N
MW341.33 g/mol
LogP2.81
Rot. Bonds6

About (2S)-2-methyl-N-[(1-methylimidazol-2-yl)methyl]-3-[4-(trifluoromethoxy)phenyl]propanamide

(2S)-2-methyl-N-[(1-methylimidazol-2-yl)methyl]-3-[4-(trifluoromethoxy)phenyl]propanamide (PubChem CID 164643316) has the molecular formula C16H18F3N3O2 and a molecular weight of 341.33 g/mol. Its IUPAC name is (2S)-2-methyl-N-[(1-methylimidazol-2-yl)methyl]-3-[4-(trifluoromethoxy)phenyl]propanamide.

Molecular Properties

Compound Name(2S)-2-methyl-N-[(1-methylimidazol-2-yl)methyl]-3-[4-(trifluoromethoxy)phenyl]propanamide
PubChem CID164643316
Molecular FormulaC16H18F3N3O2
Molecular Weight341.33 g/mol
Exact Mass341.14
IUPAC Name(2S)-2-methyl-N-[(1-methylimidazol-2-yl)methyl]-3-[4-(trifluoromethoxy)phenyl]propanamide
SMILESC[C@@H](Cc1ccc(OC(F)(F)F)cc1)C(=O)NCc1nccn1C
InChIInChI=1S/C16H18F3N3O2/c1-11(15(23)21-10-14-20-7-8-22(14)2)9-12-3-5-13(6-4-12)24-16(17,18)19/h3-8,11H,9-10H2,1-2H3,(H,21,23)/t11-/m0/s1
InChIKeyNGZAJHQLUCXVEN-NSHDSACASA-N
XLogP2.81
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.33
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-methyl-N-[(1-methylimidazol-2-yl)methyl]-3-[4-(trifluoromethoxy)phenyl]propanamide?
The IUPAC name of (2S)-2-methyl-N-[(1-methylimidazol-2-yl)methyl]-3-[4-(trifluoromethoxy)phenyl]propanamide (CID 164643316) is (2S)-2-methyl-N-[(1-methylimidazol-2-yl)methyl]-3-[4-(trifluoromethoxy)phenyl]propanamide.
What is the SMILES notation for (2S)-2-methyl-N-[(1-methylimidazol-2-yl)methyl]-3-[4-(trifluoromethoxy)phenyl]propanamide?
The canonical SMILES for (2S)-2-methyl-N-[(1-methylimidazol-2-yl)methyl]-3-[4-(trifluoromethoxy)phenyl]propanamide is C[C@@H](Cc1ccc(OC(F)(F)F)cc1)C(=O)NCc1nccn1C.
What is the InChIKey of (2S)-2-methyl-N-[(1-methylimidazol-2-yl)methyl]-3-[4-(trifluoromethoxy)phenyl]propanamide?
The InChIKey is NGZAJHQLUCXVEN-NSHDSACASA-N. The full InChI is InChI=1S/C16H18F3N3O2/c1-11(15(23)21-10-14-20-7-8-22(14)2)9-12-3-5-13(6-4-12)24-16(17,18)19/h3-8,11H,9-10H2,1-2H3,(H,21,23)/t11-/m0/s1.
What are the key properties of (2S)-2-methyl-N-[(1-methylimidazol-2-yl)methyl]-3-[4-(trifluoromethoxy)phenyl]propanamide?
(2S)-2-methyl-N-[(1-methylimidazol-2-yl)methyl]-3-[4-(trifluoromethoxy)phenyl]propanamide has a molecular weight of 341.33 g/mol, XLogP of 2.81, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-methyl-N-[(1-methylimidazol-2-yl)methyl]-3-[4-(trifluoromethoxy)phenyl]propanamide is sourced from PubChem (CID 164643316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).