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

C20H28FN5O3 — CID 54640580

IUPAC1-[(2S,3R,6R)-6-[2-[4-(4-fluorophenyl)triazol-1-yl]ethyl]-2-(hydroxymethyl)oxan-3-yl]-3-propan-2-ylurea
SMILESCC(C)NC(=O)N[C@@H]1CC[C@H](CCn2cc(-c3ccc(F)cc3)nn2)O[C@@H]1CO
InChIInChI=1S/C20H28FN5O3/c1-13(2)22-20(28)23-17-8-7-16(29-19(17)12-27)9-10-26-11-18(24-25-26)14-3-5-15(21)6-4-14/h3-6,11,13,16-17,19,27H,7-10,12H2,1-2H3,(H2,22,23,28)/t16-,17-,19-/m1/s1
InChIKeyIVGXTVZUVQFGHY-ZHALLVOQSA-N
MW405.47 g/mol
LogP2.09
Rot. Bonds7

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

1-[(2S,3R,6R)-6-[2-[4-(4-fluorophenyl)triazol-1-yl]ethyl]-2-(hydroxymethyl)oxan-3-yl]-3-propan-2-ylurea (PubChem CID 54640580) has the molecular formula C20H28FN5O3 and a molecular weight of 405.47 g/mol. Its IUPAC name is 1-[(2S,3R,6R)-6-[2-[4-(4-fluorophenyl)triazol-1-yl]ethyl]-2-(hydroxymethyl)oxan-3-yl]-3-propan-2-ylurea.

Molecular Properties

Compound Name1-[(2S,3R,6R)-6-[2-[4-(4-fluorophenyl)triazol-1-yl]ethyl]-2-(hydroxymethyl)oxan-3-yl]-3-propan-2-ylurea
PubChem CID54640580
Molecular FormulaC20H28FN5O3
Molecular Weight405.47 g/mol
Exact Mass405.22
IUPAC Name1-[(2S,3R,6R)-6-[2-[4-(4-fluorophenyl)triazol-1-yl]ethyl]-2-(hydroxymethyl)oxan-3-yl]-3-propan-2-ylurea
SMILESCC(C)NC(=O)N[C@@H]1CC[C@H](CCn2cc(-c3ccc(F)cc3)nn2)O[C@@H]1CO
InChIInChI=1S/C20H28FN5O3/c1-13(2)22-20(28)23-17-8-7-16(29-19(17)12-27)9-10-26-11-18(24-25-26)14-3-5-15(21)6-4-14/h3-6,11,13,16-17,19,27H,7-10,12H2,1-2H3,(H2,22,23,28)/t16-,17-,19-/m1/s1
InChIKeyIVGXTVZUVQFGHY-ZHALLVOQSA-N
XLogP2.09
TPSA101.30 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
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

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Frequently Asked Questions

What is the IUPAC name of 1-[(2S,3R,6R)-6-[2-[4-(4-fluorophenyl)triazol-1-yl]ethyl]-2-(hydroxymethyl)oxan-3-yl]-3-propan-2-ylurea?
The IUPAC name of 1-[(2S,3R,6R)-6-[2-[4-(4-fluorophenyl)triazol-1-yl]ethyl]-2-(hydroxymethyl)oxan-3-yl]-3-propan-2-ylurea (CID 54640580) is 1-[(2S,3R,6R)-6-[2-[4-(4-fluorophenyl)triazol-1-yl]ethyl]-2-(hydroxymethyl)oxan-3-yl]-3-propan-2-ylurea.
What is the SMILES notation for 1-[(2S,3R,6R)-6-[2-[4-(4-fluorophenyl)triazol-1-yl]ethyl]-2-(hydroxymethyl)oxan-3-yl]-3-propan-2-ylurea?
The canonical SMILES for 1-[(2S,3R,6R)-6-[2-[4-(4-fluorophenyl)triazol-1-yl]ethyl]-2-(hydroxymethyl)oxan-3-yl]-3-propan-2-ylurea is CC(C)NC(=O)N[C@@H]1CC[C@H](CCn2cc(-c3ccc(F)cc3)nn2)O[C@@H]1CO.
What is the InChIKey of 1-[(2S,3R,6R)-6-[2-[4-(4-fluorophenyl)triazol-1-yl]ethyl]-2-(hydroxymethyl)oxan-3-yl]-3-propan-2-ylurea?
The InChIKey is IVGXTVZUVQFGHY-ZHALLVOQSA-N. The full InChI is InChI=1S/C20H28FN5O3/c1-13(2)22-20(28)23-17-8-7-16(29-19(17)12-27)9-10-26-11-18(24-25-26)14-3-5-15(21)6-4-14/h3-6,11,13,16-17,19,27H,7-10,12H2,1-2H3,(H2,22,23,28)/t16-,17-,19-/m1/s1.
What are the key properties of 1-[(2S,3R,6R)-6-[2-[4-(4-fluorophenyl)triazol-1-yl]ethyl]-2-(hydroxymethyl)oxan-3-yl]-3-propan-2-ylurea?
1-[(2S,3R,6R)-6-[2-[4-(4-fluorophenyl)triazol-1-yl]ethyl]-2-(hydroxymethyl)oxan-3-yl]-3-propan-2-ylurea has a molecular weight of 405.47 g/mol, XLogP of 2.09, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S,3R,6R)-6-[2-[4-(4-fluorophenyl)triazol-1-yl]ethyl]-2-(hydroxymethyl)oxan-3-yl]-3-propan-2-ylurea is sourced from PubChem (CID 54640580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).