1-(2,5-difluorophenyl)-3-[(2R,3R,6S)-6-[2-[(4-fluorophenyl)carbamoylamino]ethyl]-2-(hydroxymethyl)oxan-3-yl]urea

C22H25F3N4O4 — CID 54644629

IUPAC1-(2,5-difluorophenyl)-3-[(2R,3R,6S)-6-[2-[(4-fluorophenyl)carbamoylamino]ethyl]-2-(hydroxymethyl)oxan-3-yl]urea
SMILESO=C(NCC[C@@H]1CC[C@@H](NC(=O)Nc2cc(F)ccc2F)[C@H](CO)O1)Nc1ccc(F)cc1
InChIInChI=1S/C22H25F3N4O4/c23-13-1-4-15(5-2-13)27-21(31)26-10-9-16-6-8-18(20(12-30)33-16)28-22(32)29-19-11-14(24)3-7-17(19)25/h1-5,7,11,16,18,20,30H,6,8-10,12H2,(H2,26,27,31)(H2,28,29,32)/t16-,18+,20-/m0/s1
InChIKeySMCSLAAODNPEPX-HQRMLTQVSA-N
MW466.46 g/mol
LogP3.35
Rot. Bonds7

About 1-(2,5-difluorophenyl)-3-[(2R,3R,6S)-6-[2-[(4-fluorophenyl)carbamoylamino]ethyl]-2-(hydroxymethyl)oxan-3-yl]urea

1-(2,5-difluorophenyl)-3-[(2R,3R,6S)-6-[2-[(4-fluorophenyl)carbamoylamino]ethyl]-2-(hydroxymethyl)oxan-3-yl]urea (PubChem CID 54644629) has the molecular formula C22H25F3N4O4 and a molecular weight of 466.46 g/mol. Its IUPAC name is 1-(2,5-difluorophenyl)-3-[(2R,3R,6S)-6-[2-[(4-fluorophenyl)carbamoylamino]ethyl]-2-(hydroxymethyl)oxan-3-yl]urea.

Molecular Properties

Compound Name1-(2,5-difluorophenyl)-3-[(2R,3R,6S)-6-[2-[(4-fluorophenyl)carbamoylamino]ethyl]-2-(hydroxymethyl)oxan-3-yl]urea
PubChem CID54644629
Molecular FormulaC22H25F3N4O4
Molecular Weight466.46 g/mol
Exact Mass466.18
IUPAC Name1-(2,5-difluorophenyl)-3-[(2R,3R,6S)-6-[2-[(4-fluorophenyl)carbamoylamino]ethyl]-2-(hydroxymethyl)oxan-3-yl]urea
SMILESO=C(NCC[C@@H]1CC[C@@H](NC(=O)Nc2cc(F)ccc2F)[C@H](CO)O1)Nc1ccc(F)cc1
InChIInChI=1S/C22H25F3N4O4/c23-13-1-4-15(5-2-13)27-21(31)26-10-9-16-6-8-18(20(12-30)33-16)28-22(32)29-19-11-14(24)3-7-17(19)25/h1-5,7,11,16,18,20,30H,6,8-10,12H2,(H2,26,27,31)(H2,28,29,32)/t16-,18+,20-/m0/s1
InChIKeySMCSLAAODNPEPX-HQRMLTQVSA-N
XLogP3.35
TPSA111.72 Ų
H-Bond Donors5
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.46
LogP ≤ 53.35
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(2,5-difluorophenyl)-3-[(2R,3R,6S)-6-[2-[(4-fluorophenyl)carbamoylamino]ethyl]-2-(hydroxymethyl)oxan-3-yl]urea?
The IUPAC name of 1-(2,5-difluorophenyl)-3-[(2R,3R,6S)-6-[2-[(4-fluorophenyl)carbamoylamino]ethyl]-2-(hydroxymethyl)oxan-3-yl]urea (CID 54644629) is 1-(2,5-difluorophenyl)-3-[(2R,3R,6S)-6-[2-[(4-fluorophenyl)carbamoylamino]ethyl]-2-(hydroxymethyl)oxan-3-yl]urea.
What is the SMILES notation for 1-(2,5-difluorophenyl)-3-[(2R,3R,6S)-6-[2-[(4-fluorophenyl)carbamoylamino]ethyl]-2-(hydroxymethyl)oxan-3-yl]urea?
The canonical SMILES for 1-(2,5-difluorophenyl)-3-[(2R,3R,6S)-6-[2-[(4-fluorophenyl)carbamoylamino]ethyl]-2-(hydroxymethyl)oxan-3-yl]urea is O=C(NCC[C@@H]1CC[C@@H](NC(=O)Nc2cc(F)ccc2F)[C@H](CO)O1)Nc1ccc(F)cc1.
What is the InChIKey of 1-(2,5-difluorophenyl)-3-[(2R,3R,6S)-6-[2-[(4-fluorophenyl)carbamoylamino]ethyl]-2-(hydroxymethyl)oxan-3-yl]urea?
The InChIKey is SMCSLAAODNPEPX-HQRMLTQVSA-N. The full InChI is InChI=1S/C22H25F3N4O4/c23-13-1-4-15(5-2-13)27-21(31)26-10-9-16-6-8-18(20(12-30)33-16)28-22(32)29-19-11-14(24)3-7-17(19)25/h1-5,7,11,16,18,20,30H,6,8-10,12H2,(H2,26,27,31)(H2,28,29,32)/t16-,18+,20-/m0/s1.
What are the key properties of 1-(2,5-difluorophenyl)-3-[(2R,3R,6S)-6-[2-[(4-fluorophenyl)carbamoylamino]ethyl]-2-(hydroxymethyl)oxan-3-yl]urea?
1-(2,5-difluorophenyl)-3-[(2R,3R,6S)-6-[2-[(4-fluorophenyl)carbamoylamino]ethyl]-2-(hydroxymethyl)oxan-3-yl]urea has a molecular weight of 466.46 g/mol, XLogP of 3.35, 7 rotatable bonds, 5 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,5-difluorophenyl)-3-[(2R,3R,6S)-6-[2-[(4-fluorophenyl)carbamoylamino]ethyl]-2-(hydroxymethyl)oxan-3-yl]urea is sourced from PubChem (CID 54644629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).