(1S,4R)-4-[(S)-(4-fluoroanilino)-(4-phenylmethoxyphenyl)methyl]-1-(4-fluorophenyl)pentane-1,5-diol

C31H31F2NO3 — CID 139024942

IUPAC(1S,4R)-4-[(S)-(4-fluoroanilino)-(4-phenylmethoxyphenyl)methyl]-1-(4-fluorophenyl)pentane-1,5-diol
SMILESOCC(CC[C@H](O)c1ccc(F)cc1)[C@H](Nc1ccc(F)cc1)c1ccc(OCc2ccccc2)cc1
InChIInChI=1S/C31H31F2NO3/c32-26-11-6-23(7-12-26)30(36)19-10-25(20-35)31(34-28-15-13-27(33)14-16-28)24-8-17-29(18-9-24)37-21-22-4-2-1-3-5-22/h1-9,11-18,25,30-31,34-36H,10,19-21H2/t25?,30-,31+/m0/s1
InChIKeyLTAIEYAKJGHTSQ-DFCNTKNDSA-N
MW503.59 g/mol
LogP6.82
Rot. Bonds12

About (1S,4R)-4-[(S)-(4-fluoroanilino)-(4-phenylmethoxyphenyl)methyl]-1-(4-fluorophenyl)pentane-1,5-diol

(1S,4R)-4-[(S)-(4-fluoroanilino)-(4-phenylmethoxyphenyl)methyl]-1-(4-fluorophenyl)pentane-1,5-diol (PubChem CID 139024942) has the molecular formula C31H31F2NO3 and a molecular weight of 503.59 g/mol. Its IUPAC name is (1S,4R)-4-[(S)-(4-fluoroanilino)-(4-phenylmethoxyphenyl)methyl]-1-(4-fluorophenyl)pentane-1,5-diol.

Molecular Properties

Compound Name(1S,4R)-4-[(S)-(4-fluoroanilino)-(4-phenylmethoxyphenyl)methyl]-1-(4-fluorophenyl)pentane-1,5-diol
PubChem CID139024942
Molecular FormulaC31H31F2NO3
Molecular Weight503.59 g/mol
Exact Mass503.23
IUPAC Name(1S,4R)-4-[(S)-(4-fluoroanilino)-(4-phenylmethoxyphenyl)methyl]-1-(4-fluorophenyl)pentane-1,5-diol
SMILESOCC(CC[C@H](O)c1ccc(F)cc1)[C@H](Nc1ccc(F)cc1)c1ccc(OCc2ccccc2)cc1
InChIInChI=1S/C31H31F2NO3/c32-26-11-6-23(7-12-26)30(36)19-10-25(20-35)31(34-28-15-13-27(33)14-16-28)24-8-17-29(18-9-24)37-21-22-4-2-1-3-5-22/h1-9,11-18,25,30-31,34-36H,10,19-21H2/t25?,30-,31+/m0/s1
InChIKeyLTAIEYAKJGHTSQ-DFCNTKNDSA-N
XLogP6.82
TPSA61.72 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.59
LogP ≤ 56.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze (1S,4R)-4-[(S)-(4-fluoroanilino)-(4-phenylmethoxyphenyl)methyl]-1-(4-fluorophenyl)pentane-1,5-diol with MolForge

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Related Compounds

(1S,4R)-1-(4-fluorophenyl)-4-[(S)-(4-hydroxyphenyl)-(2,3,5,6-tetradeuterio-4-fluoroanilino)methyl]pentane-1,5-diol
CID 169440377
(1R)-1-(4-phenylmethoxyphenyl)ethane-1,2-diol
CID 71416199
(3S)-3-(4-fluoroanilino)-3-(4-phenylmethoxyphenyl)propanoic acid
CID 46944618
4-[[(2S)-2,3-dihydroxy-1-(4-phenylmethoxyphenyl)propyl]amino]benzenesulfinic acid
CID 71070541
4-[[(2S)-2,3-dihydroxy-1-(4-phenylmethoxyphenyl)propyl]amino]benzenesulfinate
CID 71070540
ethyl 3-(4-fluoroanilino)-3-(4-phenylmethoxyphenyl)propanoate
CID 75092145
1-(4-phenylmethoxyphenyl)hexan-1-ol
CID 65145694
1-(4-phenylmethoxyphenyl)heptadecan-1-ol
CID 139807758
1-(4-fluorophenyl)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-4-(4-phenylmethoxyphenyl)azetidin-2-one
CID 58827441
(1S)-1-(4-fluorophenyl)-2-[(3-phenylmethoxyphenyl)methylamino]ethanol
CID 124700879
(2S)-3-(4-phenylmethoxyanilino)propane-1,2-diol
CID 13273040
2-(4-phenylmethoxyanilino)propanoic acid
CID 22078170

Frequently Asked Questions

What is the IUPAC name of (1S,4R)-4-[(S)-(4-fluoroanilino)-(4-phenylmethoxyphenyl)methyl]-1-(4-fluorophenyl)pentane-1,5-diol?
The IUPAC name of (1S,4R)-4-[(S)-(4-fluoroanilino)-(4-phenylmethoxyphenyl)methyl]-1-(4-fluorophenyl)pentane-1,5-diol (CID 139024942) is (1S,4R)-4-[(S)-(4-fluoroanilino)-(4-phenylmethoxyphenyl)methyl]-1-(4-fluorophenyl)pentane-1,5-diol.
What is the SMILES notation for (1S,4R)-4-[(S)-(4-fluoroanilino)-(4-phenylmethoxyphenyl)methyl]-1-(4-fluorophenyl)pentane-1,5-diol?
The canonical SMILES for (1S,4R)-4-[(S)-(4-fluoroanilino)-(4-phenylmethoxyphenyl)methyl]-1-(4-fluorophenyl)pentane-1,5-diol is OCC(CC[C@H](O)c1ccc(F)cc1)[C@H](Nc1ccc(F)cc1)c1ccc(OCc2ccccc2)cc1.
What is the InChIKey of (1S,4R)-4-[(S)-(4-fluoroanilino)-(4-phenylmethoxyphenyl)methyl]-1-(4-fluorophenyl)pentane-1,5-diol?
The InChIKey is LTAIEYAKJGHTSQ-DFCNTKNDSA-N. The full InChI is InChI=1S/C31H31F2NO3/c32-26-11-6-23(7-12-26)30(36)19-10-25(20-35)31(34-28-15-13-27(33)14-16-28)24-8-17-29(18-9-24)37-21-22-4-2-1-3-5-22/h1-9,11-18,25,30-31,34-36H,10,19-21H2/t25?,30-,31+/m0/s1.
What are the key properties of (1S,4R)-4-[(S)-(4-fluoroanilino)-(4-phenylmethoxyphenyl)methyl]-1-(4-fluorophenyl)pentane-1,5-diol?
(1S,4R)-4-[(S)-(4-fluoroanilino)-(4-phenylmethoxyphenyl)methyl]-1-(4-fluorophenyl)pentane-1,5-diol has a molecular weight of 503.59 g/mol, XLogP of 6.82, 12 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4R)-4-[(S)-(4-fluoroanilino)-(4-phenylmethoxyphenyl)methyl]-1-(4-fluorophenyl)pentane-1,5-diol is sourced from PubChem (CID 139024942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).