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

C23H25F2N5O3 — CID 54644767

IUPAC1-(4-fluorophenyl)-3-[(2R,3S,6R)-6-[2-[4-(2-fluorophenyl)triazol-1-yl]ethyl]-2-(hydroxymethyl)oxan-3-yl]urea
SMILESO=C(Nc1ccc(F)cc1)N[C@H]1CC[C@H](CCn2cc(-c3ccccc3F)nn2)O[C@H]1CO
InChIInChI=1S/C23H25F2N5O3/c24-15-5-7-16(8-6-15)26-23(32)27-20-10-9-17(33-22(20)14-31)11-12-30-13-21(28-29-30)18-3-1-2-4-19(18)25/h1-8,13,17,20,22,31H,9-12,14H2,(H2,26,27,32)/t17-,20+,22+/m1/s1
InChIKeyJZSQBZHKQZNUBA-AGHHOFFYSA-N
MW457.48 g/mol
LogP3.34
Rot. Bonds7

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

1-(4-fluorophenyl)-3-[(2R,3S,6R)-6-[2-[4-(2-fluorophenyl)triazol-1-yl]ethyl]-2-(hydroxymethyl)oxan-3-yl]urea (PubChem CID 54644767) has the molecular formula C23H25F2N5O3 and a molecular weight of 457.48 g/mol. Its IUPAC name is 1-(4-fluorophenyl)-3-[(2R,3S,6R)-6-[2-[4-(2-fluorophenyl)triazol-1-yl]ethyl]-2-(hydroxymethyl)oxan-3-yl]urea.

Molecular Properties

Compound Name1-(4-fluorophenyl)-3-[(2R,3S,6R)-6-[2-[4-(2-fluorophenyl)triazol-1-yl]ethyl]-2-(hydroxymethyl)oxan-3-yl]urea
PubChem CID54644767
Molecular FormulaC23H25F2N5O3
Molecular Weight457.48 g/mol
Exact Mass457.19
IUPAC Name1-(4-fluorophenyl)-3-[(2R,3S,6R)-6-[2-[4-(2-fluorophenyl)triazol-1-yl]ethyl]-2-(hydroxymethyl)oxan-3-yl]urea
SMILESO=C(Nc1ccc(F)cc1)N[C@H]1CC[C@H](CCn2cc(-c3ccccc3F)nn2)O[C@H]1CO
InChIInChI=1S/C23H25F2N5O3/c24-15-5-7-16(8-6-15)26-23(32)27-20-10-9-17(33-22(20)14-31)11-12-30-13-21(28-29-30)18-3-1-2-4-19(18)25/h1-8,13,17,20,22,31H,9-12,14H2,(H2,26,27,32)/t17-,20+,22+/m1/s1
InChIKeyJZSQBZHKQZNUBA-AGHHOFFYSA-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

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Related Compounds

1-(4-fluorophenyl)-3-[(2R,3R,6R)-6-[2-[4-(2-fluorophenyl)triazol-1-yl]ethyl]-2-(hydroxymethyl)oxan-3-yl]urea
CID 54644768
1-[(2R,3S,6R)-6-[2-[4-(2-fluorophenyl)triazol-1-yl]ethyl]-2-(hydroxymethyl)oxan-3-yl]-3-(4-methoxyphenyl)urea
CID 54642461
1-[(2R,3R,6S)-6-[2-[4-(2-fluorophenyl)triazol-1-yl]ethyl]-2-(hydroxymethyl)oxan-3-yl]-3-(4-methoxyphenyl)urea
CID 54642467
1-(4-fluorophenyl)-3-[(2S,3S,6S)-6-[2-[4-(4-fluorophenyl)triazol-1-yl]ethyl]-2-(hydroxymethyl)oxan-3-yl]urea
CID 54644392
1-(4-fluorophenyl)-3-[(2R,3R,6R)-6-[2-[4-(1-hydroxycyclopentyl)triazol-1-yl]ethyl]-2-(hydroxymethyl)oxan-3-yl]urea
CID 54643963
N-[(2S,3R,6R)-6-[2-[4-(2-fluorophenyl)triazol-1-yl]ethyl]-2-(hydroxymethyl)oxan-3-yl]-2-pyridin-3-ylacetamide
CID 54643560
1-[(2R,3S,6S)-2-(hydroxymethyl)-6-[2-(4-phenyltriazol-1-yl)ethyl]oxan-3-yl]-3-(4-methoxyphenyl)urea
CID 54644052
N-[(2S,3S,6R)-6-[2-[4-(2-fluorophenyl)triazol-1-yl]ethyl]-2-(hydroxymethyl)oxan-3-yl]-1,3-benzodioxole-5-carboxamide
CID 54638842
1-[(2R,3R,6S)-2-(hydroxymethyl)-6-[2-(4-pyridin-2-yltriazol-1-yl)ethyl]oxan-3-yl]-3-(4-methoxyphenyl)urea
CID 54639265
2-fluoro-N-[(2S,3S,6S)-2-(hydroxymethyl)-6-[2-[4-(2-methoxyphenyl)triazol-1-yl]ethyl]oxan-3-yl]benzamide
CID 54641606
1-[(2R,3S,6S)-2-(hydroxymethyl)-6-[2-(4-pyridin-2-yltriazol-1-yl)ethyl]oxan-3-yl]-3-(4-methoxyphenyl)urea
CID 54639263
1-[(2S,3R,6R)-6-[2-[4-(4-fluorophenyl)triazol-1-yl]ethyl]-2-(hydroxymethyl)oxan-3-yl]-3-propan-2-ylurea
CID 54640580

Frequently Asked Questions

What is the IUPAC name of 1-(4-fluorophenyl)-3-[(2R,3S,6R)-6-[2-[4-(2-fluorophenyl)triazol-1-yl]ethyl]-2-(hydroxymethyl)oxan-3-yl]urea?
The IUPAC name of 1-(4-fluorophenyl)-3-[(2R,3S,6R)-6-[2-[4-(2-fluorophenyl)triazol-1-yl]ethyl]-2-(hydroxymethyl)oxan-3-yl]urea (CID 54644767) is 1-(4-fluorophenyl)-3-[(2R,3S,6R)-6-[2-[4-(2-fluorophenyl)triazol-1-yl]ethyl]-2-(hydroxymethyl)oxan-3-yl]urea.
What is the SMILES notation for 1-(4-fluorophenyl)-3-[(2R,3S,6R)-6-[2-[4-(2-fluorophenyl)triazol-1-yl]ethyl]-2-(hydroxymethyl)oxan-3-yl]urea?
The canonical SMILES for 1-(4-fluorophenyl)-3-[(2R,3S,6R)-6-[2-[4-(2-fluorophenyl)triazol-1-yl]ethyl]-2-(hydroxymethyl)oxan-3-yl]urea is O=C(Nc1ccc(F)cc1)N[C@H]1CC[C@H](CCn2cc(-c3ccccc3F)nn2)O[C@H]1CO.
What is the InChIKey of 1-(4-fluorophenyl)-3-[(2R,3S,6R)-6-[2-[4-(2-fluorophenyl)triazol-1-yl]ethyl]-2-(hydroxymethyl)oxan-3-yl]urea?
The InChIKey is JZSQBZHKQZNUBA-AGHHOFFYSA-N. The full InChI is InChI=1S/C23H25F2N5O3/c24-15-5-7-16(8-6-15)26-23(32)27-20-10-9-17(33-22(20)14-31)11-12-30-13-21(28-29-30)18-3-1-2-4-19(18)25/h1-8,13,17,20,22,31H,9-12,14H2,(H2,26,27,32)/t17-,20+,22+/m1/s1.
What are the key properties of 1-(4-fluorophenyl)-3-[(2R,3S,6R)-6-[2-[4-(2-fluorophenyl)triazol-1-yl]ethyl]-2-(hydroxymethyl)oxan-3-yl]urea?
1-(4-fluorophenyl)-3-[(2R,3S,6R)-6-[2-[4-(2-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-[(2R,3S,6R)-6-[2-[4-(2-fluorophenyl)triazol-1-yl]ethyl]-2-(hydroxymethyl)oxan-3-yl]urea is sourced from PubChem (CID 54644767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).