(3S)-5-[[(1S)-1-[4-(2,4-difluorophenyl)phenyl]ethyl]amino]-3-(4-fluorophenyl)pentane-1,3-diol

C25H26F3NO2 — CID 90346588

IUPAC(3S)-5-[[(1S)-1-[4-(2,4-difluorophenyl)phenyl]ethyl]amino]-3-(4-fluorophenyl)pentane-1,3-diol
SMILESC[C@H](NCC[C@](O)(CCO)c1ccc(F)cc1)c1ccc(-c2ccc(F)cc2F)cc1
InChIInChI=1S/C25H26F3NO2/c1-17(18-2-4-19(5-3-18)23-11-10-22(27)16-24(23)28)29-14-12-25(31,13-15-30)20-6-8-21(26)9-7-20/h2-11,16-17,29-31H,12-15H2,1H3/t17-,25-/m0/s1
InChIKeyYTDOXMNRCGOIJF-GKVSMKOHSA-N
MW429.48 g/mol
LogP5.08
Rot. Bonds9

About (3S)-5-[[(1S)-1-[4-(2,4-difluorophenyl)phenyl]ethyl]amino]-3-(4-fluorophenyl)pentane-1,3-diol

(3S)-5-[[(1S)-1-[4-(2,4-difluorophenyl)phenyl]ethyl]amino]-3-(4-fluorophenyl)pentane-1,3-diol (PubChem CID 90346588) has the molecular formula C25H26F3NO2 and a molecular weight of 429.48 g/mol. Its IUPAC name is (3S)-5-[[(1S)-1-[4-(2,4-difluorophenyl)phenyl]ethyl]amino]-3-(4-fluorophenyl)pentane-1,3-diol.

Molecular Properties

Compound Name(3S)-5-[[(1S)-1-[4-(2,4-difluorophenyl)phenyl]ethyl]amino]-3-(4-fluorophenyl)pentane-1,3-diol
PubChem CID90346588
Molecular FormulaC25H26F3NO2
Molecular Weight429.48 g/mol
Exact Mass429.19
IUPAC Name(3S)-5-[[(1S)-1-[4-(2,4-difluorophenyl)phenyl]ethyl]amino]-3-(4-fluorophenyl)pentane-1,3-diol
SMILESC[C@H](NCC[C@](O)(CCO)c1ccc(F)cc1)c1ccc(-c2ccc(F)cc2F)cc1
InChIInChI=1S/C25H26F3NO2/c1-17(18-2-4-19(5-3-18)23-11-10-22(27)16-24(23)28)29-14-12-25(31,13-15-30)20-6-8-21(26)9-7-20/h2-11,16-17,29-31H,12-15H2,1H3/t17-,25-/m0/s1
InChIKeyYTDOXMNRCGOIJF-GKVSMKOHSA-N
XLogP5.08
TPSA52.49 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.48
LogP ≤ 55.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze (3S)-5-[[(1S)-1-[4-(2,4-difluorophenyl)phenyl]ethyl]amino]-3-(4-fluorophenyl)pentane-1,3-diol with MolForge

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Related Compounds

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CID 90346591
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CID 81348060
1-[4-(1-bromoethyl)phenyl]-2,4-difluorobenzene
CID 21322621
magnesium;2,4-difluoro-1-(4-propan-2-ylphenyl)benzene;bromide
CID 88795663
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CID 60887762
(3R)-3-(4-fluorophenyl)-1-[[(1S)-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethyl]amino]hex-5-en-3-ol
CID 89131319
N-[1-[2-chloro-4-(2,4-difluorophenyl)phenyl]ethyl]propan-1-amine
CID 82772125
2-[2-[[(1R)-1-(4-fluorophenyl)ethyl]amino]ethoxy]ethanol
CID 28727479
N-[1-(4-fluorophenyl)ethyl]-3-methylbut-3-en-1-amine
CID 114449108
3-fluoro-N-[(1S)-1-(4-fluorophenyl)ethyl]-4-pyridin-4-ylbenzamide
CID 68515087
4-(2,4-difluorophenyl)-N-[2-(2-methylpropanoylamino)ethyl]benzamide
CID 119060880
1-(2,5-difluorophenyl)-2-[[(1S)-1-(4-fluorophenyl)ethyl]amino]ethanol
CID 81347558

Frequently Asked Questions

What is the IUPAC name of (3S)-5-[[(1S)-1-[4-(2,4-difluorophenyl)phenyl]ethyl]amino]-3-(4-fluorophenyl)pentane-1,3-diol?
The IUPAC name of (3S)-5-[[(1S)-1-[4-(2,4-difluorophenyl)phenyl]ethyl]amino]-3-(4-fluorophenyl)pentane-1,3-diol (CID 90346588) is (3S)-5-[[(1S)-1-[4-(2,4-difluorophenyl)phenyl]ethyl]amino]-3-(4-fluorophenyl)pentane-1,3-diol.
What is the SMILES notation for (3S)-5-[[(1S)-1-[4-(2,4-difluorophenyl)phenyl]ethyl]amino]-3-(4-fluorophenyl)pentane-1,3-diol?
The canonical SMILES for (3S)-5-[[(1S)-1-[4-(2,4-difluorophenyl)phenyl]ethyl]amino]-3-(4-fluorophenyl)pentane-1,3-diol is C[C@H](NCC[C@](O)(CCO)c1ccc(F)cc1)c1ccc(-c2ccc(F)cc2F)cc1.
What is the InChIKey of (3S)-5-[[(1S)-1-[4-(2,4-difluorophenyl)phenyl]ethyl]amino]-3-(4-fluorophenyl)pentane-1,3-diol?
The InChIKey is YTDOXMNRCGOIJF-GKVSMKOHSA-N. The full InChI is InChI=1S/C25H26F3NO2/c1-17(18-2-4-19(5-3-18)23-11-10-22(27)16-24(23)28)29-14-12-25(31,13-15-30)20-6-8-21(26)9-7-20/h2-11,16-17,29-31H,12-15H2,1H3/t17-,25-/m0/s1.
What are the key properties of (3S)-5-[[(1S)-1-[4-(2,4-difluorophenyl)phenyl]ethyl]amino]-3-(4-fluorophenyl)pentane-1,3-diol?
(3S)-5-[[(1S)-1-[4-(2,4-difluorophenyl)phenyl]ethyl]amino]-3-(4-fluorophenyl)pentane-1,3-diol has a molecular weight of 429.48 g/mol, XLogP of 5.08, 9 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-5-[[(1S)-1-[4-(2,4-difluorophenyl)phenyl]ethyl]amino]-3-(4-fluorophenyl)pentane-1,3-diol is sourced from PubChem (CID 90346588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).