[4-[2-[4-[3-amino-4-hydroxy-3-(hydroxymethyl)butyl]phenyl]ethyl]phenyl]-(4-fluorophenyl)methanone

C26H28FNO3 — CID 46195027

IUPAC[4-[2-[4-[3-amino-4-hydroxy-3-(hydroxymethyl)butyl]phenyl]ethyl]phenyl]-(4-fluorophenyl)methanone
SMILESNC(CO)(CO)CCc1ccc(CCc2ccc(C(=O)c3ccc(F)cc3)cc2)cc1
InChIInChI=1S/C26H28FNO3/c27-24-13-11-23(12-14-24)25(31)22-9-7-20(8-10-22)2-1-19-3-5-21(6-4-19)15-16-26(28,17-29)18-30/h3-14,29-30H,1-2,15-18,28H2
InChIKeyMQQYKWJRIYUUBQ-UHFFFAOYSA-N
MW421.51 g/mol
LogP3.46
Rot. Bonds10

About [4-[2-[4-[3-amino-4-hydroxy-3-(hydroxymethyl)butyl]phenyl]ethyl]phenyl]-(4-fluorophenyl)methanone

[4-[2-[4-[3-amino-4-hydroxy-3-(hydroxymethyl)butyl]phenyl]ethyl]phenyl]-(4-fluorophenyl)methanone (PubChem CID 46195027) has the molecular formula C26H28FNO3 and a molecular weight of 421.51 g/mol. Its IUPAC name is [4-[2-[4-[3-amino-4-hydroxy-3-(hydroxymethyl)butyl]phenyl]ethyl]phenyl]-(4-fluorophenyl)methanone.

Molecular Properties

Compound Name[4-[2-[4-[3-amino-4-hydroxy-3-(hydroxymethyl)butyl]phenyl]ethyl]phenyl]-(4-fluorophenyl)methanone
PubChem CID46195027
Molecular FormulaC26H28FNO3
Molecular Weight421.51 g/mol
Exact Mass421.21
IUPAC Name[4-[2-[4-[3-amino-4-hydroxy-3-(hydroxymethyl)butyl]phenyl]ethyl]phenyl]-(4-fluorophenyl)methanone
SMILESNC(CO)(CO)CCc1ccc(CCc2ccc(C(=O)c3ccc(F)cc3)cc2)cc1
InChIInChI=1S/C26H28FNO3/c27-24-13-11-23(12-14-24)25(31)22-9-7-20(8-10-22)2-1-19-3-5-21(6-4-19)15-16-26(28,17-29)18-30/h3-14,29-30H,1-2,15-18,28H2
InChIKeyMQQYKWJRIYUUBQ-UHFFFAOYSA-N
XLogP3.46
TPSA83.55 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.51
LogP ≤ 53.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

1-[4-[3-Amino-4-hydroxy-3-(hydroxymethyl)butyl]phenyl]octan-1-one
CID 10710924
1-(4-((1R,3R)-3-amino-3-(hydroxymethyl)cyclopentyl)phenyl)-5-phenylpentan-1-one
CID 57554850
[4-[4-[3-Amino-4-hydroxy-3-(hydroxymethyl)butyl]phenyl]-3-fluorophenyl]-(4-methylphenyl)methanone
CID 24852152
[2-Amino-4-[4-[2-fluoro-4-(4-methylbenzoyl)phenyl]phenyl]-2-(hydroxymethyl)butyl] dihydrogen phosphate
CID 57624608
1-[4-[(3R)-3-amino-4-hydroxy-3-methylbutyl]phenyl]-6,6,6-trifluorohexan-1-one
CID 57935275
6-Amino-1-[4-(4-amino-3-hydroxy-2-oxo-5-phenylpentyl)phenyl]-7-(2,5-difluorophenyl)heptan-1-one
CID 58075865
[4-[4-[3-Amino-3-(hydroxymethyl)-4-phosphorosooxybutyl]phenyl]-3-fluorophenyl]-(4-methylphenyl)methanone
CID 66737080
1-[4-(3-Amino-4-hydroxy-3-methylbutyl)phenyl]-6,6,6-trifluorohexan-1-one
CID 69005997
[4-[4-(3-Amino-4-hydroxy-3-methylbutyl)phenyl]-3-fluorophenyl]-(4-methylphenyl)methanone
CID 143570763
9-[4-[1,1-bis(3-fluorophenyl)-2-hydroxyethyl]phenyl]-N-hydroxy-9-oxononanamide
CID 160984360
[2-Amino-4-[4-[2-fluoro-4-(4-methylbenzoyl)phenyl]phenyl]-2-(hydroxymethyl)butoxy]-oxophosphanium
CID 173013329
[2-Amino-4-[4-[2-fluoro-4-(4-methylbenzoyl)phenyl]phenyl]-2-(hydroxymethyl)butanoyl]phosphonic acid
CID 24852150

Frequently Asked Questions

What is the IUPAC name of [4-[2-[4-[3-amino-4-hydroxy-3-(hydroxymethyl)butyl]phenyl]ethyl]phenyl]-(4-fluorophenyl)methanone?
The IUPAC name of [4-[2-[4-[3-amino-4-hydroxy-3-(hydroxymethyl)butyl]phenyl]ethyl]phenyl]-(4-fluorophenyl)methanone (CID 46195027) is [4-[2-[4-[3-amino-4-hydroxy-3-(hydroxymethyl)butyl]phenyl]ethyl]phenyl]-(4-fluorophenyl)methanone.
What is the SMILES notation for [4-[2-[4-[3-amino-4-hydroxy-3-(hydroxymethyl)butyl]phenyl]ethyl]phenyl]-(4-fluorophenyl)methanone?
The canonical SMILES for [4-[2-[4-[3-amino-4-hydroxy-3-(hydroxymethyl)butyl]phenyl]ethyl]phenyl]-(4-fluorophenyl)methanone is NC(CO)(CO)CCc1ccc(CCc2ccc(C(=O)c3ccc(F)cc3)cc2)cc1.
What is the InChIKey of [4-[2-[4-[3-amino-4-hydroxy-3-(hydroxymethyl)butyl]phenyl]ethyl]phenyl]-(4-fluorophenyl)methanone?
The InChIKey is MQQYKWJRIYUUBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28FNO3/c27-24-13-11-23(12-14-24)25(31)22-9-7-20(8-10-22)2-1-19-3-5-21(6-4-19)15-16-26(28,17-29)18-30/h3-14,29-30H,1-2,15-18,28H2.
What are the key properties of [4-[2-[4-[3-amino-4-hydroxy-3-(hydroxymethyl)butyl]phenyl]ethyl]phenyl]-(4-fluorophenyl)methanone?
[4-[2-[4-[3-amino-4-hydroxy-3-(hydroxymethyl)butyl]phenyl]ethyl]phenyl]-(4-fluorophenyl)methanone has a molecular weight of 421.51 g/mol, XLogP of 3.46, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-[4-[3-amino-4-hydroxy-3-(hydroxymethyl)butyl]phenyl]ethyl]phenyl]-(4-fluorophenyl)methanone is sourced from PubChem (CID 46195027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).