1-(2,4-difluorophenyl)-3-[[(2R,3S,4R,5S)-3,4-dihydroxy-5-(2-morpholin-4-yl-2-oxoethyl)oxolan-2-yl]methyl]urea

C18H23F2N3O6 — CID 40781508

IUPAC1-(2,4-difluorophenyl)-3-[[(2R,3S,4R,5S)-3,4-dihydroxy-5-(2-morpholin-4-yl-2-oxoethyl)oxolan-2-yl]methyl]urea
SMILESO=C(NC[C@H]1O[C@@H](CC(=O)N2CCOCC2)[C@H](O)[C@@H]1O)Nc1ccc(F)cc1F
InChIInChI=1S/C18H23F2N3O6/c19-10-1-2-12(11(20)7-10)22-18(27)21-9-14-17(26)16(25)13(29-14)8-15(24)23-3-5-28-6-4-23/h1-2,7,13-14,16-17,25-26H,3-6,8-9H2,(H2,21,22,27)/t13-,14+,16-,17+/m0/s1
InChIKeyBHWBQKXDYBDRHJ-HDEZJCGLSA-N
MW415.39 g/mol
LogP-0.18
Rot. Bonds5

About 1-(2,4-difluorophenyl)-3-[[(2R,3S,4R,5S)-3,4-dihydroxy-5-(2-morpholin-4-yl-2-oxoethyl)oxolan-2-yl]methyl]urea

1-(2,4-difluorophenyl)-3-[[(2R,3S,4R,5S)-3,4-dihydroxy-5-(2-morpholin-4-yl-2-oxoethyl)oxolan-2-yl]methyl]urea (PubChem CID 40781508) has the molecular formula C18H23F2N3O6 and a molecular weight of 415.39 g/mol. Its IUPAC name is 1-(2,4-difluorophenyl)-3-[[(2R,3S,4R,5S)-3,4-dihydroxy-5-(2-morpholin-4-yl-2-oxoethyl)oxolan-2-yl]methyl]urea.

Molecular Properties

Compound Name1-(2,4-difluorophenyl)-3-[[(2R,3S,4R,5S)-3,4-dihydroxy-5-(2-morpholin-4-yl-2-oxoethyl)oxolan-2-yl]methyl]urea
PubChem CID40781508
Molecular FormulaC18H23F2N3O6
Molecular Weight415.39 g/mol
Exact Mass415.16
IUPAC Name1-(2,4-difluorophenyl)-3-[[(2R,3S,4R,5S)-3,4-dihydroxy-5-(2-morpholin-4-yl-2-oxoethyl)oxolan-2-yl]methyl]urea
SMILESO=C(NC[C@H]1O[C@@H](CC(=O)N2CCOCC2)[C@H](O)[C@@H]1O)Nc1ccc(F)cc1F
InChIInChI=1S/C18H23F2N3O6/c19-10-1-2-12(11(20)7-10)22-18(27)21-9-14-17(26)16(25)13(29-14)8-15(24)23-3-5-28-6-4-23/h1-2,7,13-14,16-17,25-26H,3-6,8-9H2,(H2,21,22,27)/t13-,14+,16-,17+/m0/s1
InChIKeyBHWBQKXDYBDRHJ-HDEZJCGLSA-N
XLogP-0.18
TPSA120.36 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.39
LogP ≤ 5-0.18
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-(2,4-difluorophenyl)-3-[[(2R,3S,4R,5S)-3,4-dihydroxy-5-(2-morpholin-4-yl-2-oxoethyl)oxolan-2-yl]methyl]urea?
The IUPAC name of 1-(2,4-difluorophenyl)-3-[[(2R,3S,4R,5S)-3,4-dihydroxy-5-(2-morpholin-4-yl-2-oxoethyl)oxolan-2-yl]methyl]urea (CID 40781508) is 1-(2,4-difluorophenyl)-3-[[(2R,3S,4R,5S)-3,4-dihydroxy-5-(2-morpholin-4-yl-2-oxoethyl)oxolan-2-yl]methyl]urea.
What is the SMILES notation for 1-(2,4-difluorophenyl)-3-[[(2R,3S,4R,5S)-3,4-dihydroxy-5-(2-morpholin-4-yl-2-oxoethyl)oxolan-2-yl]methyl]urea?
The canonical SMILES for 1-(2,4-difluorophenyl)-3-[[(2R,3S,4R,5S)-3,4-dihydroxy-5-(2-morpholin-4-yl-2-oxoethyl)oxolan-2-yl]methyl]urea is O=C(NC[C@H]1O[C@@H](CC(=O)N2CCOCC2)[C@H](O)[C@@H]1O)Nc1ccc(F)cc1F.
What is the InChIKey of 1-(2,4-difluorophenyl)-3-[[(2R,3S,4R,5S)-3,4-dihydroxy-5-(2-morpholin-4-yl-2-oxoethyl)oxolan-2-yl]methyl]urea?
The InChIKey is BHWBQKXDYBDRHJ-HDEZJCGLSA-N. The full InChI is InChI=1S/C18H23F2N3O6/c19-10-1-2-12(11(20)7-10)22-18(27)21-9-14-17(26)16(25)13(29-14)8-15(24)23-3-5-28-6-4-23/h1-2,7,13-14,16-17,25-26H,3-6,8-9H2,(H2,21,22,27)/t13-,14+,16-,17+/m0/s1.
What are the key properties of 1-(2,4-difluorophenyl)-3-[[(2R,3S,4R,5S)-3,4-dihydroxy-5-(2-morpholin-4-yl-2-oxoethyl)oxolan-2-yl]methyl]urea?
1-(2,4-difluorophenyl)-3-[[(2R,3S,4R,5S)-3,4-dihydroxy-5-(2-morpholin-4-yl-2-oxoethyl)oxolan-2-yl]methyl]urea has a molecular weight of 415.39 g/mol, XLogP of -0.18, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,4-difluorophenyl)-3-[[(2R,3S,4R,5S)-3,4-dihydroxy-5-(2-morpholin-4-yl-2-oxoethyl)oxolan-2-yl]methyl]urea is sourced from PubChem (CID 40781508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).