N-[3-[[acetyl(ethyl)amino]methyl]phenyl]-4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butanamide

C19H23F3N4O3 — CID 55655624

IUPACN-[3-[[acetyl(ethyl)amino]methyl]phenyl]-4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butanamide
SMILESCCN(Cc1cccc(NC(=O)CC(O)(c2nccn2C)C(F)(F)F)c1)C(C)=O
InChIInChI=1S/C19H23F3N4O3/c1-4-26(13(2)27)12-14-6-5-7-15(10-14)24-16(28)11-18(29,19(20,21)22)17-23-8-9-25(17)3/h5-10,29H,4,11-12H2,1-3H3,(H,24,28)
InChIKeyRTVMFQKQIJZYJR-UHFFFAOYSA-N
MW412.41 g/mol
LogP2.57
Rot. Bonds7

About N-[3-[[acetyl(ethyl)amino]methyl]phenyl]-4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butanamide

N-[3-[[acetyl(ethyl)amino]methyl]phenyl]-4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butanamide (PubChem CID 55655624) has the molecular formula C19H23F3N4O3 and a molecular weight of 412.41 g/mol. Its IUPAC name is N-[3-[[acetyl(ethyl)amino]methyl]phenyl]-4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butanamide.

Molecular Properties

Compound NameN-[3-[[acetyl(ethyl)amino]methyl]phenyl]-4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butanamide
PubChem CID55655624
Molecular FormulaC19H23F3N4O3
Molecular Weight412.41 g/mol
Exact Mass412.17
IUPAC NameN-[3-[[acetyl(ethyl)amino]methyl]phenyl]-4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butanamide
SMILESCCN(Cc1cccc(NC(=O)CC(O)(c2nccn2C)C(F)(F)F)c1)C(C)=O
InChIInChI=1S/C19H23F3N4O3/c1-4-26(13(2)27)12-14-6-5-7-15(10-14)24-16(28)11-18(29,19(20,21)22)17-23-8-9-25(17)3/h5-10,29H,4,11-12H2,1-3H3,(H,24,28)
InChIKeyRTVMFQKQIJZYJR-UHFFFAOYSA-N
XLogP2.57
TPSA87.46 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.41
LogP ≤ 52.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[3-[[acetyl(ethyl)amino]methyl]phenyl]-4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butanamide?
The IUPAC name of N-[3-[[acetyl(ethyl)amino]methyl]phenyl]-4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butanamide (CID 55655624) is N-[3-[[acetyl(ethyl)amino]methyl]phenyl]-4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butanamide.
What is the SMILES notation for N-[3-[[acetyl(ethyl)amino]methyl]phenyl]-4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butanamide?
The canonical SMILES for N-[3-[[acetyl(ethyl)amino]methyl]phenyl]-4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butanamide is CCN(Cc1cccc(NC(=O)CC(O)(c2nccn2C)C(F)(F)F)c1)C(C)=O.
What is the InChIKey of N-[3-[[acetyl(ethyl)amino]methyl]phenyl]-4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butanamide?
The InChIKey is RTVMFQKQIJZYJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23F3N4O3/c1-4-26(13(2)27)12-14-6-5-7-15(10-14)24-16(28)11-18(29,19(20,21)22)17-23-8-9-25(17)3/h5-10,29H,4,11-12H2,1-3H3,(H,24,28).
What are the key properties of N-[3-[[acetyl(ethyl)amino]methyl]phenyl]-4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butanamide?
N-[3-[[acetyl(ethyl)amino]methyl]phenyl]-4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butanamide has a molecular weight of 412.41 g/mol, XLogP of 2.57, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[acetyl(ethyl)amino]methyl]phenyl]-4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butanamide is sourced from PubChem (CID 55655624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).