1-[[(2R,3S,4R)-4-(benzylamino)-3-hydroxyoxolan-2-yl]methyl]-3-(4-fluorophenyl)urea

C19H22FN3O3 — CID 86769008

IUPAC1-[[(2R,3S,4R)-4-(benzylamino)-3-hydroxyoxolan-2-yl]methyl]-3-(4-fluorophenyl)urea
SMILESO=C(NC[C@H]1OC[C@@H](NCc2ccccc2)[C@@H]1O)Nc1ccc(F)cc1
InChIInChI=1S/C19H22FN3O3/c20-14-6-8-15(9-7-14)23-19(25)22-11-17-18(24)16(12-26-17)21-10-13-4-2-1-3-5-13/h1-9,16-18,21,24H,10-12H2,(H2,22,23,25)/t16-,17-,18+/m1/s1
InChIKeyTYKTVXSHBCWFFV-KURKYZTESA-N
MW359.40 g/mol
LogP1.87
Rot. Bonds6

About 1-[[(2R,3S,4R)-4-(benzylamino)-3-hydroxyoxolan-2-yl]methyl]-3-(4-fluorophenyl)urea

1-[[(2R,3S,4R)-4-(benzylamino)-3-hydroxyoxolan-2-yl]methyl]-3-(4-fluorophenyl)urea (PubChem CID 86769008) has the molecular formula C19H22FN3O3 and a molecular weight of 359.40 g/mol. Its IUPAC name is 1-[[(2R,3S,4R)-4-(benzylamino)-3-hydroxyoxolan-2-yl]methyl]-3-(4-fluorophenyl)urea.

Molecular Properties

Compound Name1-[[(2R,3S,4R)-4-(benzylamino)-3-hydroxyoxolan-2-yl]methyl]-3-(4-fluorophenyl)urea
PubChem CID86769008
Molecular FormulaC19H22FN3O3
Molecular Weight359.40 g/mol
Exact Mass359.16
IUPAC Name1-[[(2R,3S,4R)-4-(benzylamino)-3-hydroxyoxolan-2-yl]methyl]-3-(4-fluorophenyl)urea
SMILESO=C(NC[C@H]1OC[C@@H](NCc2ccccc2)[C@@H]1O)Nc1ccc(F)cc1
InChIInChI=1S/C19H22FN3O3/c20-14-6-8-15(9-7-14)23-19(25)22-11-17-18(24)16(12-26-17)21-10-13-4-2-1-3-5-13/h1-9,16-18,21,24H,10-12H2,(H2,22,23,25)/t16-,17-,18+/m1/s1
InChIKeyTYKTVXSHBCWFFV-KURKYZTESA-N
XLogP1.87
TPSA82.62 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.40
LogP ≤ 51.87
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[[(2R,3S,4R)-4-(benzylamino)-3-hydroxyoxolan-2-yl]methyl]-3-(4-fluorophenyl)urea?
The IUPAC name of 1-[[(2R,3S,4R)-4-(benzylamino)-3-hydroxyoxolan-2-yl]methyl]-3-(4-fluorophenyl)urea (CID 86769008) is 1-[[(2R,3S,4R)-4-(benzylamino)-3-hydroxyoxolan-2-yl]methyl]-3-(4-fluorophenyl)urea.
What is the SMILES notation for 1-[[(2R,3S,4R)-4-(benzylamino)-3-hydroxyoxolan-2-yl]methyl]-3-(4-fluorophenyl)urea?
The canonical SMILES for 1-[[(2R,3S,4R)-4-(benzylamino)-3-hydroxyoxolan-2-yl]methyl]-3-(4-fluorophenyl)urea is O=C(NC[C@H]1OC[C@@H](NCc2ccccc2)[C@@H]1O)Nc1ccc(F)cc1.
What is the InChIKey of 1-[[(2R,3S,4R)-4-(benzylamino)-3-hydroxyoxolan-2-yl]methyl]-3-(4-fluorophenyl)urea?
The InChIKey is TYKTVXSHBCWFFV-KURKYZTESA-N. The full InChI is InChI=1S/C19H22FN3O3/c20-14-6-8-15(9-7-14)23-19(25)22-11-17-18(24)16(12-26-17)21-10-13-4-2-1-3-5-13/h1-9,16-18,21,24H,10-12H2,(H2,22,23,25)/t16-,17-,18+/m1/s1.
What are the key properties of 1-[[(2R,3S,4R)-4-(benzylamino)-3-hydroxyoxolan-2-yl]methyl]-3-(4-fluorophenyl)urea?
1-[[(2R,3S,4R)-4-(benzylamino)-3-hydroxyoxolan-2-yl]methyl]-3-(4-fluorophenyl)urea has a molecular weight of 359.40 g/mol, XLogP of 1.87, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(2R,3S,4R)-4-(benzylamino)-3-hydroxyoxolan-2-yl]methyl]-3-(4-fluorophenyl)urea is sourced from PubChem (CID 86769008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).