1-[[2-(difluoromethoxy)-5-methylphenyl]methyl]-3-[(2S,4S)-2-methyloxan-4-yl]urea

C16H22F2N2O3 — CID 129471381

IUPAC1-[[2-(difluoromethoxy)-5-methylphenyl]methyl]-3-[(2S,4S)-2-methyloxan-4-yl]urea
SMILESCc1ccc(OC(F)F)c(CNC(=O)N[C@H]2CCO[C@@H](C)C2)c1
InChIInChI=1S/C16H22F2N2O3/c1-10-3-4-14(23-15(17)18)12(7-10)9-19-16(21)20-13-5-6-22-11(2)8-13/h3-4,7,11,13,15H,5-6,8-9H2,1-2H3,(H2,19,20,21)/t11-,13-/m0/s1
InChIKeyOMNQTLLUUQFMJP-AAEUAGOBSA-N
MW328.36 g/mol
LogP2.96
Rot. Bonds5

About 1-[[2-(difluoromethoxy)-5-methylphenyl]methyl]-3-[(2S,4S)-2-methyloxan-4-yl]urea

1-[[2-(difluoromethoxy)-5-methylphenyl]methyl]-3-[(2S,4S)-2-methyloxan-4-yl]urea (PubChem CID 129471381) has the molecular formula C16H22F2N2O3 and a molecular weight of 328.36 g/mol. Its IUPAC name is 1-[[2-(difluoromethoxy)-5-methylphenyl]methyl]-3-[(2S,4S)-2-methyloxan-4-yl]urea.

Molecular Properties

Compound Name1-[[2-(difluoromethoxy)-5-methylphenyl]methyl]-3-[(2S,4S)-2-methyloxan-4-yl]urea
PubChem CID129471381
Molecular FormulaC16H22F2N2O3
Molecular Weight328.36 g/mol
Exact Mass328.16
IUPAC Name1-[[2-(difluoromethoxy)-5-methylphenyl]methyl]-3-[(2S,4S)-2-methyloxan-4-yl]urea
SMILESCc1ccc(OC(F)F)c(CNC(=O)N[C@H]2CCO[C@@H](C)C2)c1
InChIInChI=1S/C16H22F2N2O3/c1-10-3-4-14(23-15(17)18)12(7-10)9-19-16(21)20-13-5-6-22-11(2)8-13/h3-4,7,11,13,15H,5-6,8-9H2,1-2H3,(H2,19,20,21)/t11-,13-/m0/s1
InChIKeyOMNQTLLUUQFMJP-AAEUAGOBSA-N
XLogP2.96
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.36
LogP ≤ 52.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[[2-(difluoromethoxy)-5-methylphenyl]methyl]-3-[(2S,4S)-2-methyloxan-4-yl]urea?
The IUPAC name of 1-[[2-(difluoromethoxy)-5-methylphenyl]methyl]-3-[(2S,4S)-2-methyloxan-4-yl]urea (CID 129471381) is 1-[[2-(difluoromethoxy)-5-methylphenyl]methyl]-3-[(2S,4S)-2-methyloxan-4-yl]urea.
What is the SMILES notation for 1-[[2-(difluoromethoxy)-5-methylphenyl]methyl]-3-[(2S,4S)-2-methyloxan-4-yl]urea?
The canonical SMILES for 1-[[2-(difluoromethoxy)-5-methylphenyl]methyl]-3-[(2S,4S)-2-methyloxan-4-yl]urea is Cc1ccc(OC(F)F)c(CNC(=O)N[C@H]2CCO[C@@H](C)C2)c1.
What is the InChIKey of 1-[[2-(difluoromethoxy)-5-methylphenyl]methyl]-3-[(2S,4S)-2-methyloxan-4-yl]urea?
The InChIKey is OMNQTLLUUQFMJP-AAEUAGOBSA-N. The full InChI is InChI=1S/C16H22F2N2O3/c1-10-3-4-14(23-15(17)18)12(7-10)9-19-16(21)20-13-5-6-22-11(2)8-13/h3-4,7,11,13,15H,5-6,8-9H2,1-2H3,(H2,19,20,21)/t11-,13-/m0/s1.
What are the key properties of 1-[[2-(difluoromethoxy)-5-methylphenyl]methyl]-3-[(2S,4S)-2-methyloxan-4-yl]urea?
1-[[2-(difluoromethoxy)-5-methylphenyl]methyl]-3-[(2S,4S)-2-methyloxan-4-yl]urea has a molecular weight of 328.36 g/mol, XLogP of 2.96, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-(difluoromethoxy)-5-methylphenyl]methyl]-3-[(2S,4S)-2-methyloxan-4-yl]urea is sourced from PubChem (CID 129471381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).