1-[(2R,3S,4S)-4-fluoro-2-[[4-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]oxan-3-yl]-3-(4-methylphenyl)urea

C26H33F2N3O2 — CID 46244402

IUPAC1-[(2R,3S,4S)-4-fluoro-2-[[4-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]oxan-3-yl]-3-(4-methylphenyl)urea
SMILESCc1ccc(NC(=O)N[C@@H]2[C@@H](F)CCO[C@@H]2CN2CCC(Cc3ccc(F)cc3)CC2)cc1
InChIInChI=1S/C26H33F2N3O2/c1-18-2-8-22(9-3-18)29-26(32)30-25-23(28)12-15-33-24(25)17-31-13-10-20(11-14-31)16-19-4-6-21(27)7-5-19/h2-9,20,23-25H,10-17H2,1H3,(H2,29,30,32)/t23-,24+,25+/m0/s1
InChIKeyAAWYEWOOZJOKKM-ISJGIBHGSA-N
MW457.57 g/mol
LogP4.71
Rot. Bonds6

About 1-[(2R,3S,4S)-4-fluoro-2-[[4-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]oxan-3-yl]-3-(4-methylphenyl)urea

1-[(2R,3S,4S)-4-fluoro-2-[[4-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]oxan-3-yl]-3-(4-methylphenyl)urea (PubChem CID 46244402) has the molecular formula C26H33F2N3O2 and a molecular weight of 457.57 g/mol. Its IUPAC name is 1-[(2R,3S,4S)-4-fluoro-2-[[4-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]oxan-3-yl]-3-(4-methylphenyl)urea.

Molecular Properties

Compound Name1-[(2R,3S,4S)-4-fluoro-2-[[4-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]oxan-3-yl]-3-(4-methylphenyl)urea
PubChem CID46244402
Molecular FormulaC26H33F2N3O2
Molecular Weight457.57 g/mol
Exact Mass457.25
IUPAC Name1-[(2R,3S,4S)-4-fluoro-2-[[4-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]oxan-3-yl]-3-(4-methylphenyl)urea
SMILESCc1ccc(NC(=O)N[C@@H]2[C@@H](F)CCO[C@@H]2CN2CCC(Cc3ccc(F)cc3)CC2)cc1
InChIInChI=1S/C26H33F2N3O2/c1-18-2-8-22(9-3-18)29-26(32)30-25-23(28)12-15-33-24(25)17-31-13-10-20(11-14-31)16-19-4-6-21(27)7-5-19/h2-9,20,23-25H,10-17H2,1H3,(H2,29,30,32)/t23-,24+,25+/m0/s1
InChIKeyAAWYEWOOZJOKKM-ISJGIBHGSA-N
XLogP4.71
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.57
LogP ≤ 54.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[(2R,3S,4S)-4-fluoro-2-[[4-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]oxan-3-yl]-3-(4-methylphenyl)urea?
The IUPAC name of 1-[(2R,3S,4S)-4-fluoro-2-[[4-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]oxan-3-yl]-3-(4-methylphenyl)urea (CID 46244402) is 1-[(2R,3S,4S)-4-fluoro-2-[[4-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]oxan-3-yl]-3-(4-methylphenyl)urea.
What is the SMILES notation for 1-[(2R,3S,4S)-4-fluoro-2-[[4-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]oxan-3-yl]-3-(4-methylphenyl)urea?
The canonical SMILES for 1-[(2R,3S,4S)-4-fluoro-2-[[4-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]oxan-3-yl]-3-(4-methylphenyl)urea is Cc1ccc(NC(=O)N[C@@H]2[C@@H](F)CCO[C@@H]2CN2CCC(Cc3ccc(F)cc3)CC2)cc1.
What is the InChIKey of 1-[(2R,3S,4S)-4-fluoro-2-[[4-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]oxan-3-yl]-3-(4-methylphenyl)urea?
The InChIKey is AAWYEWOOZJOKKM-ISJGIBHGSA-N. The full InChI is InChI=1S/C26H33F2N3O2/c1-18-2-8-22(9-3-18)29-26(32)30-25-23(28)12-15-33-24(25)17-31-13-10-20(11-14-31)16-19-4-6-21(27)7-5-19/h2-9,20,23-25H,10-17H2,1H3,(H2,29,30,32)/t23-,24+,25+/m0/s1.
What are the key properties of 1-[(2R,3S,4S)-4-fluoro-2-[[4-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]oxan-3-yl]-3-(4-methylphenyl)urea?
1-[(2R,3S,4S)-4-fluoro-2-[[4-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]oxan-3-yl]-3-(4-methylphenyl)urea has a molecular weight of 457.57 g/mol, XLogP of 4.71, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R,3S,4S)-4-fluoro-2-[[4-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]oxan-3-yl]-3-(4-methylphenyl)urea is sourced from PubChem (CID 46244402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).