1-[3-(difluoromethoxy)-2-methylphenyl]-3-[(1S)-1-pyridin-4-ylethyl]urea

C16H17F2N3O2 — CID 95698018

IUPAC1-[3-(difluoromethoxy)-2-methylphenyl]-3-[(1S)-1-pyridin-4-ylethyl]urea
SMILESCc1c(NC(=O)N[C@@H](C)c2ccncc2)cccc1OC(F)F
InChIInChI=1S/C16H17F2N3O2/c1-10-13(4-3-5-14(10)23-15(17)18)21-16(22)20-11(2)12-6-8-19-9-7-12/h3-9,11,15H,1-2H3,(H2,20,21,22)/t11-/m0/s1
InChIKeyYPPCJCMNSXIAKG-NSHDSACASA-N
MW321.33 g/mol
LogP3.87
Rot. Bonds5

About 1-[3-(difluoromethoxy)-2-methylphenyl]-3-[(1S)-1-pyridin-4-ylethyl]urea

1-[3-(difluoromethoxy)-2-methylphenyl]-3-[(1S)-1-pyridin-4-ylethyl]urea (PubChem CID 95698018) has the molecular formula C16H17F2N3O2 and a molecular weight of 321.33 g/mol. Its IUPAC name is 1-[3-(difluoromethoxy)-2-methylphenyl]-3-[(1S)-1-pyridin-4-ylethyl]urea.

Molecular Properties

Compound Name1-[3-(difluoromethoxy)-2-methylphenyl]-3-[(1S)-1-pyridin-4-ylethyl]urea
PubChem CID95698018
Molecular FormulaC16H17F2N3O2
Molecular Weight321.33 g/mol
Exact Mass321.13
IUPAC Name1-[3-(difluoromethoxy)-2-methylphenyl]-3-[(1S)-1-pyridin-4-ylethyl]urea
SMILESCc1c(NC(=O)N[C@@H](C)c2ccncc2)cccc1OC(F)F
InChIInChI=1S/C16H17F2N3O2/c1-10-13(4-3-5-14(10)23-15(17)18)21-16(22)20-11(2)12-6-8-19-9-7-12/h3-9,11,15H,1-2H3,(H2,20,21,22)/t11-/m0/s1
InChIKeyYPPCJCMNSXIAKG-NSHDSACASA-N
XLogP3.87
TPSA63.25 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.33
LogP ≤ 53.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-(2,4-dimethylphenyl)-3-[(1R)-1-pyridin-4-ylethyl]urea
CID 40637085
1-(2,5-dimethoxyphenyl)-3-[(1S)-1-pyridin-4-ylethyl]urea
CID 40635753
1-(4-methylphenyl)-3-(1-pyridin-4-ylethyl)urea
CID 45147289
1-(2-bromo-4-methylphenyl)-3-(1-pyridin-4-ylethyl)urea
CID 47195644
(2S)-2-(2-fluorophenoxy)-N-[(1S)-1-pyridin-4-ylethyl]propanamide
CID 31885014
1-propan-2-yl-3-(1-pyridin-4-ylethyl)urea
CID 110748295
1-[2-(difluoromethoxy)phenyl]-3-[(1S)-1-(2-pyrimidin-2-yl-1,2,4-triazol-3-yl)ethyl]urea
CID 171409468
1-[3-(1-aminoethyl)phenyl]-3-(1-pyridin-4-ylethyl)urea
CID 61340581
1-[2-(oxan-2-ylmethoxy)phenyl]-3-(1-pyridin-4-ylethyl)urea
CID 60577378
1-(1H-pyrazol-4-yl)-3-[(1S)-1-pyridin-4-ylethyl]urea
CID 95130503
1-(2-methylphenyl)-3-(1-phenylethyl)urea
CID 19165597
(2S)-2-(2,3-dimethylphenoxy)-N-(2,3-dimethylphenyl)propanamide
CID 28574303

Frequently Asked Questions

What is the IUPAC name of 1-[3-(difluoromethoxy)-2-methylphenyl]-3-[(1S)-1-pyridin-4-ylethyl]urea?
The IUPAC name of 1-[3-(difluoromethoxy)-2-methylphenyl]-3-[(1S)-1-pyridin-4-ylethyl]urea (CID 95698018) is 1-[3-(difluoromethoxy)-2-methylphenyl]-3-[(1S)-1-pyridin-4-ylethyl]urea.
What is the SMILES notation for 1-[3-(difluoromethoxy)-2-methylphenyl]-3-[(1S)-1-pyridin-4-ylethyl]urea?
The canonical SMILES for 1-[3-(difluoromethoxy)-2-methylphenyl]-3-[(1S)-1-pyridin-4-ylethyl]urea is Cc1c(NC(=O)N[C@@H](C)c2ccncc2)cccc1OC(F)F.
What is the InChIKey of 1-[3-(difluoromethoxy)-2-methylphenyl]-3-[(1S)-1-pyridin-4-ylethyl]urea?
The InChIKey is YPPCJCMNSXIAKG-NSHDSACASA-N. The full InChI is InChI=1S/C16H17F2N3O2/c1-10-13(4-3-5-14(10)23-15(17)18)21-16(22)20-11(2)12-6-8-19-9-7-12/h3-9,11,15H,1-2H3,(H2,20,21,22)/t11-/m0/s1.
What are the key properties of 1-[3-(difluoromethoxy)-2-methylphenyl]-3-[(1S)-1-pyridin-4-ylethyl]urea?
1-[3-(difluoromethoxy)-2-methylphenyl]-3-[(1S)-1-pyridin-4-ylethyl]urea has a molecular weight of 321.33 g/mol, XLogP of 3.87, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(difluoromethoxy)-2-methylphenyl]-3-[(1S)-1-pyridin-4-ylethyl]urea is sourced from PubChem (CID 95698018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).