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

C20H28FN5O3 — CID 53382727

IUPAC1-[(2S,3S,6S)-6-[2-[4-(3-fluorophenyl)triazol-1-yl]ethyl]-2-(hydroxymethyl)oxan-3-yl]-3-propylurea
SMILESCCCNC(=O)N[C@H]1CC[C@@H](CCn2cc(-c3cccc(F)c3)nn2)O[C@@H]1CO
InChIInChI=1S/C20H28FN5O3/c1-2-9-22-20(28)23-17-7-6-16(29-19(17)13-27)8-10-26-12-18(24-25-26)14-4-3-5-15(21)11-14/h3-5,11-12,16-17,19,27H,2,6-10,13H2,1H3,(H2,22,23,28)/t16-,17-,19+/m0/s1
InChIKeyBSYBIQMXMHXRRQ-JENIJYKNSA-N
MW405.47 g/mol
LogP2.09
Rot. Bonds8

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

1-[(2S,3S,6S)-6-[2-[4-(3-fluorophenyl)triazol-1-yl]ethyl]-2-(hydroxymethyl)oxan-3-yl]-3-propylurea (PubChem CID 53382727) has the molecular formula C20H28FN5O3 and a molecular weight of 405.47 g/mol. Its IUPAC name is 1-[(2S,3S,6S)-6-[2-[4-(3-fluorophenyl)triazol-1-yl]ethyl]-2-(hydroxymethyl)oxan-3-yl]-3-propylurea.

Molecular Properties

Compound Name1-[(2S,3S,6S)-6-[2-[4-(3-fluorophenyl)triazol-1-yl]ethyl]-2-(hydroxymethyl)oxan-3-yl]-3-propylurea
PubChem CID53382727
Molecular FormulaC20H28FN5O3
Molecular Weight405.47 g/mol
Exact Mass405.22
IUPAC Name1-[(2S,3S,6S)-6-[2-[4-(3-fluorophenyl)triazol-1-yl]ethyl]-2-(hydroxymethyl)oxan-3-yl]-3-propylurea
SMILESCCCNC(=O)N[C@H]1CC[C@@H](CCn2cc(-c3cccc(F)c3)nn2)O[C@@H]1CO
InChIInChI=1S/C20H28FN5O3/c1-2-9-22-20(28)23-17-7-6-16(29-19(17)13-27)8-10-26-12-18(24-25-26)14-4-3-5-15(21)11-14/h3-5,11-12,16-17,19,27H,2,6-10,13H2,1H3,(H2,22,23,28)/t16-,17-,19+/m0/s1
InChIKeyBSYBIQMXMHXRRQ-JENIJYKNSA-N
XLogP2.09
TPSA101.30 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.47
LogP ≤ 52.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 1-[(2S,3S,6S)-6-[2-[4-(3-fluorophenyl)triazol-1-yl]ethyl]-2-(hydroxymethyl)oxan-3-yl]-3-propylurea 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-[(2S,3S,6S)-6-[2-[4-(3-fluorophenyl)triazol-1-yl]ethyl]-2-(hydroxymethyl)oxan-3-yl]-3-propylurea?
The IUPAC name of 1-[(2S,3S,6S)-6-[2-[4-(3-fluorophenyl)triazol-1-yl]ethyl]-2-(hydroxymethyl)oxan-3-yl]-3-propylurea (CID 53382727) is 1-[(2S,3S,6S)-6-[2-[4-(3-fluorophenyl)triazol-1-yl]ethyl]-2-(hydroxymethyl)oxan-3-yl]-3-propylurea.
What is the SMILES notation for 1-[(2S,3S,6S)-6-[2-[4-(3-fluorophenyl)triazol-1-yl]ethyl]-2-(hydroxymethyl)oxan-3-yl]-3-propylurea?
The canonical SMILES for 1-[(2S,3S,6S)-6-[2-[4-(3-fluorophenyl)triazol-1-yl]ethyl]-2-(hydroxymethyl)oxan-3-yl]-3-propylurea is CCCNC(=O)N[C@H]1CC[C@@H](CCn2cc(-c3cccc(F)c3)nn2)O[C@@H]1CO.
What is the InChIKey of 1-[(2S,3S,6S)-6-[2-[4-(3-fluorophenyl)triazol-1-yl]ethyl]-2-(hydroxymethyl)oxan-3-yl]-3-propylurea?
The InChIKey is BSYBIQMXMHXRRQ-JENIJYKNSA-N. The full InChI is InChI=1S/C20H28FN5O3/c1-2-9-22-20(28)23-17-7-6-16(29-19(17)13-27)8-10-26-12-18(24-25-26)14-4-3-5-15(21)11-14/h3-5,11-12,16-17,19,27H,2,6-10,13H2,1H3,(H2,22,23,28)/t16-,17-,19+/m0/s1.
What are the key properties of 1-[(2S,3S,6S)-6-[2-[4-(3-fluorophenyl)triazol-1-yl]ethyl]-2-(hydroxymethyl)oxan-3-yl]-3-propylurea?
1-[(2S,3S,6S)-6-[2-[4-(3-fluorophenyl)triazol-1-yl]ethyl]-2-(hydroxymethyl)oxan-3-yl]-3-propylurea has a molecular weight of 405.47 g/mol, XLogP of 2.09, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S,3S,6S)-6-[2-[4-(3-fluorophenyl)triazol-1-yl]ethyl]-2-(hydroxymethyl)oxan-3-yl]-3-propylurea is sourced from PubChem (CID 53382727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).