3-[6-amino-5-(4,4-difluorocyclohexyl)-3-hydroxy-6-oxohexyl]-2-fluorobenzamide

C19H25F3N2O3 — CID 22452523

IUPAC3-[6-amino-5-(4,4-difluorocyclohexyl)-3-hydroxy-6-oxohexyl]-2-fluorobenzamide
SMILESNC(=O)c1cccc(CCC(O)CC(C(N)=O)C2CCC(F)(F)CC2)c1F
InChIInChI=1S/C19H25F3N2O3/c20-16-12(2-1-3-14(16)17(23)26)4-5-13(25)10-15(18(24)27)11-6-8-19(21,22)9-7-11/h1-3,11,13,15,25H,4-10H2,(H2,23,26)(H2,24,27)
InChIKeyMWKASYXSIROMFI-UHFFFAOYSA-N
MW386.41 g/mol
LogP2.54
Rot. Bonds8

About 3-[6-amino-5-(4,4-difluorocyclohexyl)-3-hydroxy-6-oxohexyl]-2-fluorobenzamide

3-[6-amino-5-(4,4-difluorocyclohexyl)-3-hydroxy-6-oxohexyl]-2-fluorobenzamide (PubChem CID 22452523) has the molecular formula C19H25F3N2O3 and a molecular weight of 386.41 g/mol. Its IUPAC name is 3-[6-amino-5-(4,4-difluorocyclohexyl)-3-hydroxy-6-oxohexyl]-2-fluorobenzamide.

Molecular Properties

Compound Name3-[6-amino-5-(4,4-difluorocyclohexyl)-3-hydroxy-6-oxohexyl]-2-fluorobenzamide
PubChem CID22452523
Molecular FormulaC19H25F3N2O3
Molecular Weight386.41 g/mol
Exact Mass386.18
IUPAC Name3-[6-amino-5-(4,4-difluorocyclohexyl)-3-hydroxy-6-oxohexyl]-2-fluorobenzamide
SMILESNC(=O)c1cccc(CCC(O)CC(C(N)=O)C2CCC(F)(F)CC2)c1F
InChIInChI=1S/C19H25F3N2O3/c20-16-12(2-1-3-14(16)17(23)26)4-5-13(25)10-15(18(24)27)11-6-8-19(21,22)9-7-11/h1-3,11,13,15,25H,4-10H2,(H2,23,26)(H2,24,27)
InChIKeyMWKASYXSIROMFI-UHFFFAOYSA-N
XLogP2.54
TPSA106.41 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.41
LogP ≤ 52.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[6-amino-5-(4,4-difluorocyclohexyl)-3-hydroxy-6-oxohexyl]-2-fluorobenzamide?
The IUPAC name of 3-[6-amino-5-(4,4-difluorocyclohexyl)-3-hydroxy-6-oxohexyl]-2-fluorobenzamide (CID 22452523) is 3-[6-amino-5-(4,4-difluorocyclohexyl)-3-hydroxy-6-oxohexyl]-2-fluorobenzamide.
What is the SMILES notation for 3-[6-amino-5-(4,4-difluorocyclohexyl)-3-hydroxy-6-oxohexyl]-2-fluorobenzamide?
The canonical SMILES for 3-[6-amino-5-(4,4-difluorocyclohexyl)-3-hydroxy-6-oxohexyl]-2-fluorobenzamide is NC(=O)c1cccc(CCC(O)CC(C(N)=O)C2CCC(F)(F)CC2)c1F.
What is the InChIKey of 3-[6-amino-5-(4,4-difluorocyclohexyl)-3-hydroxy-6-oxohexyl]-2-fluorobenzamide?
The InChIKey is MWKASYXSIROMFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25F3N2O3/c20-16-12(2-1-3-14(16)17(23)26)4-5-13(25)10-15(18(24)27)11-6-8-19(21,22)9-7-11/h1-3,11,13,15,25H,4-10H2,(H2,23,26)(H2,24,27).
What are the key properties of 3-[6-amino-5-(4,4-difluorocyclohexyl)-3-hydroxy-6-oxohexyl]-2-fluorobenzamide?
3-[6-amino-5-(4,4-difluorocyclohexyl)-3-hydroxy-6-oxohexyl]-2-fluorobenzamide has a molecular weight of 386.41 g/mol, XLogP of 2.54, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-amino-5-(4,4-difluorocyclohexyl)-3-hydroxy-6-oxohexyl]-2-fluorobenzamide is sourced from PubChem (CID 22452523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).