[4-[4-[3-amino-4-hydroxy-3-(hydroxymethyl)butyl]phenyl]-3-fluorophenyl]-(4-methylphenyl)methanone

C25H26FNO3 — CID 24852152

IUPAC[4-[4-[3-amino-4-hydroxy-3-(hydroxymethyl)butyl]phenyl]-3-fluorophenyl]-(4-methylphenyl)methanone
SMILESCc1ccc(C(=O)c2ccc(-c3ccc(CCC(N)(CO)CO)cc3)c(F)c2)cc1
InChIInChI=1S/C25H26FNO3/c1-17-2-6-20(7-3-17)24(30)21-10-11-22(23(26)14-21)19-8-4-18(5-9-19)12-13-25(27,15-28)16-29/h2-11,14,28-29H,12-13,15-16,27H2,1H3
InChIKeyKTGKLUROCSZBIV-UHFFFAOYSA-N
MW407.49 g/mol
LogP3.65
Rot. Bonds8

About [4-[4-[3-amino-4-hydroxy-3-(hydroxymethyl)butyl]phenyl]-3-fluorophenyl]-(4-methylphenyl)methanone

[4-[4-[3-amino-4-hydroxy-3-(hydroxymethyl)butyl]phenyl]-3-fluorophenyl]-(4-methylphenyl)methanone (PubChem CID 24852152) has the molecular formula C25H26FNO3 and a molecular weight of 407.49 g/mol. Its IUPAC name is [4-[4-[3-amino-4-hydroxy-3-(hydroxymethyl)butyl]phenyl]-3-fluorophenyl]-(4-methylphenyl)methanone.

Molecular Properties

Compound Name[4-[4-[3-amino-4-hydroxy-3-(hydroxymethyl)butyl]phenyl]-3-fluorophenyl]-(4-methylphenyl)methanone
PubChem CID24852152
Molecular FormulaC25H26FNO3
Molecular Weight407.49 g/mol
Exact Mass407.19
IUPAC Name[4-[4-[3-amino-4-hydroxy-3-(hydroxymethyl)butyl]phenyl]-3-fluorophenyl]-(4-methylphenyl)methanone
SMILESCc1ccc(C(=O)c2ccc(-c3ccc(CCC(N)(CO)CO)cc3)c(F)c2)cc1
InChIInChI=1S/C25H26FNO3/c1-17-2-6-20(7-3-17)24(30)21-10-11-22(23(26)14-21)19-8-4-18(5-9-19)12-13-25(27,15-28)16-29/h2-11,14,28-29H,12-13,15-16,27H2,1H3
InChIKeyKTGKLUROCSZBIV-UHFFFAOYSA-N
XLogP3.65
TPSA83.55 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.49
LogP ≤ 53.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [4-[4-[3-amino-4-hydroxy-3-(hydroxymethyl)butyl]phenyl]-3-fluorophenyl]-(4-methylphenyl)methanone?
The IUPAC name of [4-[4-[3-amino-4-hydroxy-3-(hydroxymethyl)butyl]phenyl]-3-fluorophenyl]-(4-methylphenyl)methanone (CID 24852152) is [4-[4-[3-amino-4-hydroxy-3-(hydroxymethyl)butyl]phenyl]-3-fluorophenyl]-(4-methylphenyl)methanone.
What is the SMILES notation for [4-[4-[3-amino-4-hydroxy-3-(hydroxymethyl)butyl]phenyl]-3-fluorophenyl]-(4-methylphenyl)methanone?
The canonical SMILES for [4-[4-[3-amino-4-hydroxy-3-(hydroxymethyl)butyl]phenyl]-3-fluorophenyl]-(4-methylphenyl)methanone is Cc1ccc(C(=O)c2ccc(-c3ccc(CCC(N)(CO)CO)cc3)c(F)c2)cc1.
What is the InChIKey of [4-[4-[3-amino-4-hydroxy-3-(hydroxymethyl)butyl]phenyl]-3-fluorophenyl]-(4-methylphenyl)methanone?
The InChIKey is KTGKLUROCSZBIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26FNO3/c1-17-2-6-20(7-3-17)24(30)21-10-11-22(23(26)14-21)19-8-4-18(5-9-19)12-13-25(27,15-28)16-29/h2-11,14,28-29H,12-13,15-16,27H2,1H3.
What are the key properties of [4-[4-[3-amino-4-hydroxy-3-(hydroxymethyl)butyl]phenyl]-3-fluorophenyl]-(4-methylphenyl)methanone?
[4-[4-[3-amino-4-hydroxy-3-(hydroxymethyl)butyl]phenyl]-3-fluorophenyl]-(4-methylphenyl)methanone has a molecular weight of 407.49 g/mol, XLogP of 3.65, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-[3-amino-4-hydroxy-3-(hydroxymethyl)butyl]phenyl]-3-fluorophenyl]-(4-methylphenyl)methanone is sourced from PubChem (CID 24852152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).