(1S,4R)-1-(4-fluorophenyl)-4-[(S)-(4-hydroxyphenyl)-(2,3,5,6-tetradeuterio-4-fluoroanilino)methyl]pentane-1,5-diol

C24H25F2NO3 — CID 169440377

IUPAC(1S,4R)-1-(4-fluorophenyl)-4-[(S)-(4-hydroxyphenyl)-(2,3,5,6-tetradeuterio-4-fluoroanilino)methyl]pentane-1,5-diol
SMILES[2H]c1c([2H])c(N[C@H](c2ccc(O)cc2)[C@H](CO)CC[C@H](O)c2ccc(F)cc2)c([2H])c([2H])c1F
InChIInChI=1S/C24H25F2NO3/c25-19-6-1-16(2-7-19)23(30)14-5-18(15-28)24(17-3-12-22(29)13-4-17)27-21-10-8-20(26)9-11-21/h1-4,6-13,18,23-24,27-30H,5,14-15H2/t18-,23-,24+/m0/s1/i8D,9D,10D,11D
InChIKeyMGEXACDCGCPXOT-PEQVVBOYSA-N
MW417.49 g/mol
LogP4.95
Rot. Bonds9

About (1S,4R)-1-(4-fluorophenyl)-4-[(S)-(4-hydroxyphenyl)-(2,3,5,6-tetradeuterio-4-fluoroanilino)methyl]pentane-1,5-diol

(1S,4R)-1-(4-fluorophenyl)-4-[(S)-(4-hydroxyphenyl)-(2,3,5,6-tetradeuterio-4-fluoroanilino)methyl]pentane-1,5-diol (PubChem CID 169440377) has the molecular formula C24H25F2NO3 and a molecular weight of 417.49 g/mol. Its IUPAC name is (1S,4R)-1-(4-fluorophenyl)-4-[(S)-(4-hydroxyphenyl)-(2,3,5,6-tetradeuterio-4-fluoroanilino)methyl]pentane-1,5-diol.

Molecular Properties

Compound Name(1S,4R)-1-(4-fluorophenyl)-4-[(S)-(4-hydroxyphenyl)-(2,3,5,6-tetradeuterio-4-fluoroanilino)methyl]pentane-1,5-diol
PubChem CID169440377
Molecular FormulaC24H25F2NO3
Molecular Weight417.49 g/mol
Exact Mass417.21
IUPAC Name(1S,4R)-1-(4-fluorophenyl)-4-[(S)-(4-hydroxyphenyl)-(2,3,5,6-tetradeuterio-4-fluoroanilino)methyl]pentane-1,5-diol
SMILES[2H]c1c([2H])c(N[C@H](c2ccc(O)cc2)[C@H](CO)CC[C@H](O)c2ccc(F)cc2)c([2H])c([2H])c1F
InChIInChI=1S/C24H25F2NO3/c25-19-6-1-16(2-7-19)23(30)14-5-18(15-28)24(17-3-12-22(29)13-4-17)27-21-10-8-20(26)9-11-21/h1-4,6-13,18,23-24,27-30H,5,14-15H2/t18-,23-,24+/m0/s1/i8D,9D,10D,11D
InChIKeyMGEXACDCGCPXOT-PEQVVBOYSA-N
XLogP4.95
TPSA72.72 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.49
LogP ≤ 54.95
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

(1S,4R)-4-[(S)-(4-fluoroanilino)-(4-phenylmethoxyphenyl)methyl]-1-(4-fluorophenyl)pentane-1,5-diol
CID 139024942
(2R)-N-(4-fluorophenyl)-5-hydroxy-2-[(4-hydroxyphenyl)methyl]-5-(2,3,5,6-tetradeuterio-4-fluorophenyl)pentanamide
CID 172653227
(1R)-1-(4-hydroxyphenyl)butane-1,4-diol
CID 23836266
(1S)-3-chloro-1-(4-fluorophenyl)propan-1-ol
CID 11480918
1-(4-fluorophenyl)-4-sulfanylbutan-1-ol
CID 142725948
4-[1-[(4-fluorophenyl)methylamino]ethyl]phenol
CID 43194830
4-fluorophenol;hydroxylamine;molecular hydrogen
CID 153362949
4-[1-hydroxy-4-(hydroxyamino)butyl]phenol
CID 91538855
2-(4-fluoroanilino)-1-(4-fluorophenyl)ethanol
CID 60719916
(1R)-1-(4-fluorophenyl)-2-[[(2R)-pentan-2-yl]amino]ethanol
CID 138488448
[1-(4-fluorophenyl)-2-propylpentyl]hydrazine
CID 105284035
1,2-bis(4-fluorophenyl)-N,N'-diphenylethane-1,2-diamine
CID 11327045

Frequently Asked Questions

What is the IUPAC name of (1S,4R)-1-(4-fluorophenyl)-4-[(S)-(4-hydroxyphenyl)-(2,3,5,6-tetradeuterio-4-fluoroanilino)methyl]pentane-1,5-diol?
The IUPAC name of (1S,4R)-1-(4-fluorophenyl)-4-[(S)-(4-hydroxyphenyl)-(2,3,5,6-tetradeuterio-4-fluoroanilino)methyl]pentane-1,5-diol (CID 169440377) is (1S,4R)-1-(4-fluorophenyl)-4-[(S)-(4-hydroxyphenyl)-(2,3,5,6-tetradeuterio-4-fluoroanilino)methyl]pentane-1,5-diol.
What is the SMILES notation for (1S,4R)-1-(4-fluorophenyl)-4-[(S)-(4-hydroxyphenyl)-(2,3,5,6-tetradeuterio-4-fluoroanilino)methyl]pentane-1,5-diol?
The canonical SMILES for (1S,4R)-1-(4-fluorophenyl)-4-[(S)-(4-hydroxyphenyl)-(2,3,5,6-tetradeuterio-4-fluoroanilino)methyl]pentane-1,5-diol is [2H]c1c([2H])c(N[C@H](c2ccc(O)cc2)[C@H](CO)CC[C@H](O)c2ccc(F)cc2)c([2H])c([2H])c1F.
What is the InChIKey of (1S,4R)-1-(4-fluorophenyl)-4-[(S)-(4-hydroxyphenyl)-(2,3,5,6-tetradeuterio-4-fluoroanilino)methyl]pentane-1,5-diol?
The InChIKey is MGEXACDCGCPXOT-PEQVVBOYSA-N. The full InChI is InChI=1S/C24H25F2NO3/c25-19-6-1-16(2-7-19)23(30)14-5-18(15-28)24(17-3-12-22(29)13-4-17)27-21-10-8-20(26)9-11-21/h1-4,6-13,18,23-24,27-30H,5,14-15H2/t18-,23-,24+/m0/s1/i8D,9D,10D,11D.
What are the key properties of (1S,4R)-1-(4-fluorophenyl)-4-[(S)-(4-hydroxyphenyl)-(2,3,5,6-tetradeuterio-4-fluoroanilino)methyl]pentane-1,5-diol?
(1S,4R)-1-(4-fluorophenyl)-4-[(S)-(4-hydroxyphenyl)-(2,3,5,6-tetradeuterio-4-fluoroanilino)methyl]pentane-1,5-diol has a molecular weight of 417.49 g/mol, XLogP of 4.95, 9 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4R)-1-(4-fluorophenyl)-4-[(S)-(4-hydroxyphenyl)-(2,3,5,6-tetradeuterio-4-fluoroanilino)methyl]pentane-1,5-diol is sourced from PubChem (CID 169440377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).