(2S)-2-[methyl-[[1-(2,2,2-trifluoroethyl)imidazol-2-yl]methyl]amino]-N-propan-2-ylpropanamide

C13H21F3N4O — CID 95249762

IUPAC(2S)-2-[methyl-[[1-(2,2,2-trifluoroethyl)imidazol-2-yl]methyl]amino]-N-propan-2-ylpropanamide
SMILESCC(C)NC(=O)[C@H](C)N(C)Cc1nccn1CC(F)(F)F
InChIInChI=1S/C13H21F3N4O/c1-9(2)18-12(21)10(3)19(4)7-11-17-5-6-20(11)8-13(14,15)16/h5-6,9-10H,7-8H2,1-4H3,(H,18,21)/t10-/m0/s1
InChIKeyLXZHOMISLPFHBT-JTQLQIEISA-N
MW306.33 g/mol
LogP1.79
Rot. Bonds6

About (2S)-2-[methyl-[[1-(2,2,2-trifluoroethyl)imidazol-2-yl]methyl]amino]-N-propan-2-ylpropanamide

(2S)-2-[methyl-[[1-(2,2,2-trifluoroethyl)imidazol-2-yl]methyl]amino]-N-propan-2-ylpropanamide (PubChem CID 95249762) has the molecular formula C13H21F3N4O and a molecular weight of 306.33 g/mol. Its IUPAC name is (2S)-2-[methyl-[[1-(2,2,2-trifluoroethyl)imidazol-2-yl]methyl]amino]-N-propan-2-ylpropanamide.

Molecular Properties

Compound Name(2S)-2-[methyl-[[1-(2,2,2-trifluoroethyl)imidazol-2-yl]methyl]amino]-N-propan-2-ylpropanamide
PubChem CID95249762
Molecular FormulaC13H21F3N4O
Molecular Weight306.33 g/mol
Exact Mass306.17
IUPAC Name(2S)-2-[methyl-[[1-(2,2,2-trifluoroethyl)imidazol-2-yl]methyl]amino]-N-propan-2-ylpropanamide
SMILESCC(C)NC(=O)[C@H](C)N(C)Cc1nccn1CC(F)(F)F
InChIInChI=1S/C13H21F3N4O/c1-9(2)18-12(21)10(3)19(4)7-11-17-5-6-20(11)8-13(14,15)16/h5-6,9-10H,7-8H2,1-4H3,(H,18,21)/t10-/m0/s1
InChIKeyLXZHOMISLPFHBT-JTQLQIEISA-N
XLogP1.79
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.33
LogP ≤ 51.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[methyl-[[1-(2,2,2-trifluoroethyl)imidazol-2-yl]methyl]amino]-N-propan-2-ylpropanamide?
The IUPAC name of (2S)-2-[methyl-[[1-(2,2,2-trifluoroethyl)imidazol-2-yl]methyl]amino]-N-propan-2-ylpropanamide (CID 95249762) is (2S)-2-[methyl-[[1-(2,2,2-trifluoroethyl)imidazol-2-yl]methyl]amino]-N-propan-2-ylpropanamide.
What is the SMILES notation for (2S)-2-[methyl-[[1-(2,2,2-trifluoroethyl)imidazol-2-yl]methyl]amino]-N-propan-2-ylpropanamide?
The canonical SMILES for (2S)-2-[methyl-[[1-(2,2,2-trifluoroethyl)imidazol-2-yl]methyl]amino]-N-propan-2-ylpropanamide is CC(C)NC(=O)[C@H](C)N(C)Cc1nccn1CC(F)(F)F.
What is the InChIKey of (2S)-2-[methyl-[[1-(2,2,2-trifluoroethyl)imidazol-2-yl]methyl]amino]-N-propan-2-ylpropanamide?
The InChIKey is LXZHOMISLPFHBT-JTQLQIEISA-N. The full InChI is InChI=1S/C13H21F3N4O/c1-9(2)18-12(21)10(3)19(4)7-11-17-5-6-20(11)8-13(14,15)16/h5-6,9-10H,7-8H2,1-4H3,(H,18,21)/t10-/m0/s1.
What are the key properties of (2S)-2-[methyl-[[1-(2,2,2-trifluoroethyl)imidazol-2-yl]methyl]amino]-N-propan-2-ylpropanamide?
(2S)-2-[methyl-[[1-(2,2,2-trifluoroethyl)imidazol-2-yl]methyl]amino]-N-propan-2-ylpropanamide has a molecular weight of 306.33 g/mol, XLogP of 1.79, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[methyl-[[1-(2,2,2-trifluoroethyl)imidazol-2-yl]methyl]amino]-N-propan-2-ylpropanamide is sourced from PubChem (CID 95249762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).