1-[[4-(difluoromethoxy)-3-fluorophenyl]methyl]-3-[(3S)-1-methyl-5-oxopyrrolidin-3-yl]urea

C14H16F3N3O3 — CID 138010386

IUPAC1-[[4-(difluoromethoxy)-3-fluorophenyl]methyl]-3-[(3S)-1-methyl-5-oxopyrrolidin-3-yl]urea
SMILESCN1C[C@@H](NC(=O)NCc2ccc(OC(F)F)c(F)c2)CC1=O
InChIInChI=1S/C14H16F3N3O3/c1-20-7-9(5-12(20)21)19-14(22)18-6-8-2-3-11(10(15)4-8)23-13(16)17/h2-4,9,13H,5-7H2,1H3,(H2,18,19,22)/t9-/m0/s1
InChIKeyDSEYJAHUJMFTII-VIFPVBQESA-N
MW331.29 g/mol
LogP1.46
Rot. Bonds5

About 1-[[4-(difluoromethoxy)-3-fluorophenyl]methyl]-3-[(3S)-1-methyl-5-oxopyrrolidin-3-yl]urea

1-[[4-(difluoromethoxy)-3-fluorophenyl]methyl]-3-[(3S)-1-methyl-5-oxopyrrolidin-3-yl]urea (PubChem CID 138010386) has the molecular formula C14H16F3N3O3 and a molecular weight of 331.29 g/mol. Its IUPAC name is 1-[[4-(difluoromethoxy)-3-fluorophenyl]methyl]-3-[(3S)-1-methyl-5-oxopyrrolidin-3-yl]urea.

Molecular Properties

Compound Name1-[[4-(difluoromethoxy)-3-fluorophenyl]methyl]-3-[(3S)-1-methyl-5-oxopyrrolidin-3-yl]urea
PubChem CID138010386
Molecular FormulaC14H16F3N3O3
Molecular Weight331.29 g/mol
Exact Mass331.11
IUPAC Name1-[[4-(difluoromethoxy)-3-fluorophenyl]methyl]-3-[(3S)-1-methyl-5-oxopyrrolidin-3-yl]urea
SMILESCN1C[C@@H](NC(=O)NCc2ccc(OC(F)F)c(F)c2)CC1=O
InChIInChI=1S/C14H16F3N3O3/c1-20-7-9(5-12(20)21)19-14(22)18-6-8-2-3-11(10(15)4-8)23-13(16)17/h2-4,9,13H,5-7H2,1H3,(H2,18,19,22)/t9-/m0/s1
InChIKeyDSEYJAHUJMFTII-VIFPVBQESA-N
XLogP1.46
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.29
LogP ≤ 51.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[[4-(difluoromethoxy)-3-fluorophenyl]methyl]-3-[(3S)-1-methyl-5-oxopyrrolidin-3-yl]urea?
The IUPAC name of 1-[[4-(difluoromethoxy)-3-fluorophenyl]methyl]-3-[(3S)-1-methyl-5-oxopyrrolidin-3-yl]urea (CID 138010386) is 1-[[4-(difluoromethoxy)-3-fluorophenyl]methyl]-3-[(3S)-1-methyl-5-oxopyrrolidin-3-yl]urea.
What is the SMILES notation for 1-[[4-(difluoromethoxy)-3-fluorophenyl]methyl]-3-[(3S)-1-methyl-5-oxopyrrolidin-3-yl]urea?
The canonical SMILES for 1-[[4-(difluoromethoxy)-3-fluorophenyl]methyl]-3-[(3S)-1-methyl-5-oxopyrrolidin-3-yl]urea is CN1C[C@@H](NC(=O)NCc2ccc(OC(F)F)c(F)c2)CC1=O.
What is the InChIKey of 1-[[4-(difluoromethoxy)-3-fluorophenyl]methyl]-3-[(3S)-1-methyl-5-oxopyrrolidin-3-yl]urea?
The InChIKey is DSEYJAHUJMFTII-VIFPVBQESA-N. The full InChI is InChI=1S/C14H16F3N3O3/c1-20-7-9(5-12(20)21)19-14(22)18-6-8-2-3-11(10(15)4-8)23-13(16)17/h2-4,9,13H,5-7H2,1H3,(H2,18,19,22)/t9-/m0/s1.
What are the key properties of 1-[[4-(difluoromethoxy)-3-fluorophenyl]methyl]-3-[(3S)-1-methyl-5-oxopyrrolidin-3-yl]urea?
1-[[4-(difluoromethoxy)-3-fluorophenyl]methyl]-3-[(3S)-1-methyl-5-oxopyrrolidin-3-yl]urea has a molecular weight of 331.29 g/mol, XLogP of 1.46, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-(difluoromethoxy)-3-fluorophenyl]methyl]-3-[(3S)-1-methyl-5-oxopyrrolidin-3-yl]urea is sourced from PubChem (CID 138010386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).