1-(4-fluorophenyl)-3-[(2S,3S,6S)-6-[2-[4-(4-fluorophenyl)triazol-1-yl]ethyl]-2-(hydroxymethyl)oxan-3-yl]urea

C23H25F2N5O3 — CID 54644392

IUPAC1-(4-fluorophenyl)-3-[(2S,3S,6S)-6-[2-[4-(4-fluorophenyl)triazol-1-yl]ethyl]-2-(hydroxymethyl)oxan-3-yl]urea
SMILESO=C(Nc1ccc(F)cc1)N[C@H]1CC[C@@H](CCn2cc(-c3ccc(F)cc3)nn2)O[C@@H]1CO
InChIInChI=1S/C23H25F2N5O3/c24-16-3-1-15(2-4-16)21-13-30(29-28-21)12-11-19-9-10-20(22(14-31)33-19)27-23(32)26-18-7-5-17(25)6-8-18/h1-8,13,19-20,22,31H,9-12,14H2,(H2,26,27,32)/t19-,20-,22+/m0/s1
InChIKeyJLBHWNUEZALAQX-JAXLGGSGSA-N
MW457.48 g/mol
LogP3.34
Rot. Bonds7

About 1-(4-fluorophenyl)-3-[(2S,3S,6S)-6-[2-[4-(4-fluorophenyl)triazol-1-yl]ethyl]-2-(hydroxymethyl)oxan-3-yl]urea

1-(4-fluorophenyl)-3-[(2S,3S,6S)-6-[2-[4-(4-fluorophenyl)triazol-1-yl]ethyl]-2-(hydroxymethyl)oxan-3-yl]urea (PubChem CID 54644392) has the molecular formula C23H25F2N5O3 and a molecular weight of 457.48 g/mol. Its IUPAC name is 1-(4-fluorophenyl)-3-[(2S,3S,6S)-6-[2-[4-(4-fluorophenyl)triazol-1-yl]ethyl]-2-(hydroxymethyl)oxan-3-yl]urea.

Molecular Properties

Compound Name1-(4-fluorophenyl)-3-[(2S,3S,6S)-6-[2-[4-(4-fluorophenyl)triazol-1-yl]ethyl]-2-(hydroxymethyl)oxan-3-yl]urea
PubChem CID54644392
Molecular FormulaC23H25F2N5O3
Molecular Weight457.48 g/mol
Exact Mass457.19
IUPAC Name1-(4-fluorophenyl)-3-[(2S,3S,6S)-6-[2-[4-(4-fluorophenyl)triazol-1-yl]ethyl]-2-(hydroxymethyl)oxan-3-yl]urea
SMILESO=C(Nc1ccc(F)cc1)N[C@H]1CC[C@@H](CCn2cc(-c3ccc(F)cc3)nn2)O[C@@H]1CO
InChIInChI=1S/C23H25F2N5O3/c24-16-3-1-15(2-4-16)21-13-30(29-28-21)12-11-19-9-10-20(22(14-31)33-19)27-23(32)26-18-7-5-17(25)6-8-18/h1-8,13,19-20,22,31H,9-12,14H2,(H2,26,27,32)/t19-,20-,22+/m0/s1
InChIKeyJLBHWNUEZALAQX-JAXLGGSGSA-N
XLogP3.34
TPSA101.30 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.48
LogP ≤ 53.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 1-(4-fluorophenyl)-3-[(2S,3S,6S)-6-[2-[4-(4-fluorophenyl)triazol-1-yl]ethyl]-2-(hydroxymethyl)oxan-3-yl]urea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-(4-fluorophenyl)-3-[(2S,3S,6S)-6-[2-[4-(4-fluorophenyl)triazol-1-yl]ethyl]-2-(hydroxymethyl)oxan-3-yl]urea?
The IUPAC name of 1-(4-fluorophenyl)-3-[(2S,3S,6S)-6-[2-[4-(4-fluorophenyl)triazol-1-yl]ethyl]-2-(hydroxymethyl)oxan-3-yl]urea (CID 54644392) is 1-(4-fluorophenyl)-3-[(2S,3S,6S)-6-[2-[4-(4-fluorophenyl)triazol-1-yl]ethyl]-2-(hydroxymethyl)oxan-3-yl]urea.
What is the SMILES notation for 1-(4-fluorophenyl)-3-[(2S,3S,6S)-6-[2-[4-(4-fluorophenyl)triazol-1-yl]ethyl]-2-(hydroxymethyl)oxan-3-yl]urea?
The canonical SMILES for 1-(4-fluorophenyl)-3-[(2S,3S,6S)-6-[2-[4-(4-fluorophenyl)triazol-1-yl]ethyl]-2-(hydroxymethyl)oxan-3-yl]urea is O=C(Nc1ccc(F)cc1)N[C@H]1CC[C@@H](CCn2cc(-c3ccc(F)cc3)nn2)O[C@@H]1CO.
What is the InChIKey of 1-(4-fluorophenyl)-3-[(2S,3S,6S)-6-[2-[4-(4-fluorophenyl)triazol-1-yl]ethyl]-2-(hydroxymethyl)oxan-3-yl]urea?
The InChIKey is JLBHWNUEZALAQX-JAXLGGSGSA-N. The full InChI is InChI=1S/C23H25F2N5O3/c24-16-3-1-15(2-4-16)21-13-30(29-28-21)12-11-19-9-10-20(22(14-31)33-19)27-23(32)26-18-7-5-17(25)6-8-18/h1-8,13,19-20,22,31H,9-12,14H2,(H2,26,27,32)/t19-,20-,22+/m0/s1.
What are the key properties of 1-(4-fluorophenyl)-3-[(2S,3S,6S)-6-[2-[4-(4-fluorophenyl)triazol-1-yl]ethyl]-2-(hydroxymethyl)oxan-3-yl]urea?
1-(4-fluorophenyl)-3-[(2S,3S,6S)-6-[2-[4-(4-fluorophenyl)triazol-1-yl]ethyl]-2-(hydroxymethyl)oxan-3-yl]urea has a molecular weight of 457.48 g/mol, XLogP of 3.34, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluorophenyl)-3-[(2S,3S,6S)-6-[2-[4-(4-fluorophenyl)triazol-1-yl]ethyl]-2-(hydroxymethyl)oxan-3-yl]urea is sourced from PubChem (CID 54644392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).