(3S)-N-ethyl-3-(2-methylimidazol-1-yl)-N-(2,2,2-trifluoroethyl)butanamide

C12H18F3N3O — CID 125156087

IUPAC(3S)-N-ethyl-3-(2-methylimidazol-1-yl)-N-(2,2,2-trifluoroethyl)butanamide
SMILESCCN(CC(F)(F)F)C(=O)C[C@H](C)n1ccnc1C
InChIInChI=1S/C12H18F3N3O/c1-4-17(8-12(13,14)15)11(19)7-9(2)18-6-5-16-10(18)3/h5-6,9H,4,7-8H2,1-3H3/t9-/m0/s1
InChIKeyHDRLHJRJNICHSN-VIFPVBQESA-N
MW277.29 g/mol
LogP2.55
Rot. Bonds5

About (3S)-N-ethyl-3-(2-methylimidazol-1-yl)-N-(2,2,2-trifluoroethyl)butanamide

(3S)-N-ethyl-3-(2-methylimidazol-1-yl)-N-(2,2,2-trifluoroethyl)butanamide (PubChem CID 125156087) has the molecular formula C12H18F3N3O and a molecular weight of 277.29 g/mol. Its IUPAC name is (3S)-N-ethyl-3-(2-methylimidazol-1-yl)-N-(2,2,2-trifluoroethyl)butanamide.

Molecular Properties

Compound Name(3S)-N-ethyl-3-(2-methylimidazol-1-yl)-N-(2,2,2-trifluoroethyl)butanamide
PubChem CID125156087
Molecular FormulaC12H18F3N3O
Molecular Weight277.29 g/mol
Exact Mass277.14
IUPAC Name(3S)-N-ethyl-3-(2-methylimidazol-1-yl)-N-(2,2,2-trifluoroethyl)butanamide
SMILESCCN(CC(F)(F)F)C(=O)C[C@H](C)n1ccnc1C
InChIInChI=1S/C12H18F3N3O/c1-4-17(8-12(13,14)15)11(19)7-9(2)18-6-5-16-10(18)3/h5-6,9H,4,7-8H2,1-3H3/t9-/m0/s1
InChIKeyHDRLHJRJNICHSN-VIFPVBQESA-N
XLogP2.55
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.29
LogP ≤ 52.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3S)-N-ethyl-3-(2-methylimidazol-1-yl)-N-(2,2,2-trifluoroethyl)butanamide?
The IUPAC name of (3S)-N-ethyl-3-(2-methylimidazol-1-yl)-N-(2,2,2-trifluoroethyl)butanamide (CID 125156087) is (3S)-N-ethyl-3-(2-methylimidazol-1-yl)-N-(2,2,2-trifluoroethyl)butanamide.
What is the SMILES notation for (3S)-N-ethyl-3-(2-methylimidazol-1-yl)-N-(2,2,2-trifluoroethyl)butanamide?
The canonical SMILES for (3S)-N-ethyl-3-(2-methylimidazol-1-yl)-N-(2,2,2-trifluoroethyl)butanamide is CCN(CC(F)(F)F)C(=O)C[C@H](C)n1ccnc1C.
What is the InChIKey of (3S)-N-ethyl-3-(2-methylimidazol-1-yl)-N-(2,2,2-trifluoroethyl)butanamide?
The InChIKey is HDRLHJRJNICHSN-VIFPVBQESA-N. The full InChI is InChI=1S/C12H18F3N3O/c1-4-17(8-12(13,14)15)11(19)7-9(2)18-6-5-16-10(18)3/h5-6,9H,4,7-8H2,1-3H3/t9-/m0/s1.
What are the key properties of (3S)-N-ethyl-3-(2-methylimidazol-1-yl)-N-(2,2,2-trifluoroethyl)butanamide?
(3S)-N-ethyl-3-(2-methylimidazol-1-yl)-N-(2,2,2-trifluoroethyl)butanamide has a molecular weight of 277.29 g/mol, XLogP of 2.55, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-ethyl-3-(2-methylimidazol-1-yl)-N-(2,2,2-trifluoroethyl)butanamide is sourced from PubChem (CID 125156087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).