3-[(2-phenylacetyl)amino]-N-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]propanamide

C19H23F3N4O3 — CID 49026626

IUPAC3-[(2-phenylacetyl)amino]-N-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]propanamide
SMILESCn1ccnc1C(O)(CCNC(=O)CCNC(=O)Cc1ccccc1)C(F)(F)F
InChIInChI=1S/C19H23F3N4O3/c1-26-12-11-25-17(26)18(29,19(20,21)22)8-10-24-15(27)7-9-23-16(28)13-14-5-3-2-4-6-14/h2-6,11-12,29H,7-10,13H2,1H3,(H,23,28)(H,24,27)
InChIKeyJJSJTTVHULLCKR-UHFFFAOYSA-N
MW412.41 g/mol
LogP1.43
Rot. Bonds9

About 3-[(2-phenylacetyl)amino]-N-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]propanamide

3-[(2-phenylacetyl)amino]-N-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]propanamide (PubChem CID 49026626) has the molecular formula C19H23F3N4O3 and a molecular weight of 412.41 g/mol. Its IUPAC name is 3-[(2-phenylacetyl)amino]-N-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]propanamide.

Molecular Properties

Compound Name3-[(2-phenylacetyl)amino]-N-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]propanamide
PubChem CID49026626
Molecular FormulaC19H23F3N4O3
Molecular Weight412.41 g/mol
Exact Mass412.17
IUPAC Name3-[(2-phenylacetyl)amino]-N-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]propanamide
SMILESCn1ccnc1C(O)(CCNC(=O)CCNC(=O)Cc1ccccc1)C(F)(F)F
InChIInChI=1S/C19H23F3N4O3/c1-26-12-11-25-17(26)18(29,19(20,21)22)8-10-24-15(27)7-9-23-16(28)13-14-5-3-2-4-6-14/h2-6,11-12,29H,7-10,13H2,1H3,(H,23,28)(H,24,27)
InChIKeyJJSJTTVHULLCKR-UHFFFAOYSA-N
XLogP1.43
TPSA96.25 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.41
LogP ≤ 51.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[(2-phenylacetyl)amino]-N-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]propanamide?
The IUPAC name of 3-[(2-phenylacetyl)amino]-N-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]propanamide (CID 49026626) is 3-[(2-phenylacetyl)amino]-N-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]propanamide.
What is the SMILES notation for 3-[(2-phenylacetyl)amino]-N-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]propanamide?
The canonical SMILES for 3-[(2-phenylacetyl)amino]-N-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]propanamide is Cn1ccnc1C(O)(CCNC(=O)CCNC(=O)Cc1ccccc1)C(F)(F)F.
What is the InChIKey of 3-[(2-phenylacetyl)amino]-N-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]propanamide?
The InChIKey is JJSJTTVHULLCKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23F3N4O3/c1-26-12-11-25-17(26)18(29,19(20,21)22)8-10-24-15(27)7-9-23-16(28)13-14-5-3-2-4-6-14/h2-6,11-12,29H,7-10,13H2,1H3,(H,23,28)(H,24,27).
What are the key properties of 3-[(2-phenylacetyl)amino]-N-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]propanamide?
3-[(2-phenylacetyl)amino]-N-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]propanamide has a molecular weight of 412.41 g/mol, XLogP of 1.43, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-phenylacetyl)amino]-N-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]propanamide is sourced from PubChem (CID 49026626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).