1-[4-(difluoromethoxy)-3-fluorophenyl]-3-[[3-(pyrrolidine-1-carbonyl)phenyl]methyl]urea

C20H20F3N3O3 — CID 55836314

IUPAC1-[4-(difluoromethoxy)-3-fluorophenyl]-3-[[3-(pyrrolidine-1-carbonyl)phenyl]methyl]urea
SMILESO=C(NCc1cccc(C(=O)N2CCCC2)c1)Nc1ccc(OC(F)F)c(F)c1
InChIInChI=1S/C20H20F3N3O3/c21-16-11-15(6-7-17(16)29-19(22)23)25-20(28)24-12-13-4-3-5-14(10-13)18(27)26-8-1-2-9-26/h3-7,10-11,19H,1-2,8-9,12H2,(H2,24,25,28)
InChIKeyDXDZCNIWKZYHNR-UHFFFAOYSA-N
MW407.39 g/mol
LogP3.98
Rot. Bonds6

About 1-[4-(difluoromethoxy)-3-fluorophenyl]-3-[[3-(pyrrolidine-1-carbonyl)phenyl]methyl]urea

1-[4-(difluoromethoxy)-3-fluorophenyl]-3-[[3-(pyrrolidine-1-carbonyl)phenyl]methyl]urea (PubChem CID 55836314) has the molecular formula C20H20F3N3O3 and a molecular weight of 407.39 g/mol. Its IUPAC name is 1-[4-(difluoromethoxy)-3-fluorophenyl]-3-[[3-(pyrrolidine-1-carbonyl)phenyl]methyl]urea.

Molecular Properties

Compound Name1-[4-(difluoromethoxy)-3-fluorophenyl]-3-[[3-(pyrrolidine-1-carbonyl)phenyl]methyl]urea
PubChem CID55836314
Molecular FormulaC20H20F3N3O3
Molecular Weight407.39 g/mol
Exact Mass407.15
IUPAC Name1-[4-(difluoromethoxy)-3-fluorophenyl]-3-[[3-(pyrrolidine-1-carbonyl)phenyl]methyl]urea
SMILESO=C(NCc1cccc(C(=O)N2CCCC2)c1)Nc1ccc(OC(F)F)c(F)c1
InChIInChI=1S/C20H20F3N3O3/c21-16-11-15(6-7-17(16)29-19(22)23)25-20(28)24-12-13-4-3-5-14(10-13)18(27)26-8-1-2-9-26/h3-7,10-11,19H,1-2,8-9,12H2,(H2,24,25,28)
InChIKeyDXDZCNIWKZYHNR-UHFFFAOYSA-N
XLogP3.98
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.39
LogP ≤ 53.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-(4-chloro-3-fluorophenyl)-3-[[3-(pyrrolidine-1-carbonyl)phenyl]methyl]urea
CID 55747688
1-[[3-(pyrrolidine-1-carbonyl)phenyl]methyl]-3-(3,4,5-trimethoxyphenyl)urea
CID 55701806
N-ethyl-4-[[3-(pyrrolidine-1-carbonyl)phenyl]methylcarbamoylamino]benzamide
CID 55804667
1-[3-chloro-4-(difluoromethoxy)phenyl]-3-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]urea
CID 112824547
1-[2-(2-fluorophenoxy)propyl]-2-methyl-3-[[3-(piperidine-1-carbonyl)phenyl]methyl]guanidine;hydroiodide
CID 111684717
N-[[3-(pyrrolidine-1-carbonyl)phenyl]methyl]benzamide
CID 46466970
N-[2-[[4-(difluoromethoxy)-3-fluorophenyl]carbamoylamino]ethyl]acetamide
CID 51085552
1-(3,4-dimethylphenyl)-3-[[3-(piperidine-1-carbonyl)phenyl]methyl]thiourea
CID 43075873
1-[4-(difluoromethoxy)-3-fluorophenyl]-3-propan-2-ylurea
CID 47261837
3,4-diethoxy-N-[[3-(pyrrolidine-1-carbonyl)phenyl]methyl]benzamide
CID 46467040
(2S)-2-(2,6-difluorophenyl)-2-(dimethylamino)-N-[[3-(piperidine-1-carbonyl)phenyl]methyl]acetamide
CID 97060567
1-benzyl-3-[[3-(piperidine-1-carbonyl)phenyl]methyl]thiourea
CID 43075884

Frequently Asked Questions

What is the IUPAC name of 1-[4-(difluoromethoxy)-3-fluorophenyl]-3-[[3-(pyrrolidine-1-carbonyl)phenyl]methyl]urea?
The IUPAC name of 1-[4-(difluoromethoxy)-3-fluorophenyl]-3-[[3-(pyrrolidine-1-carbonyl)phenyl]methyl]urea (CID 55836314) is 1-[4-(difluoromethoxy)-3-fluorophenyl]-3-[[3-(pyrrolidine-1-carbonyl)phenyl]methyl]urea.
What is the SMILES notation for 1-[4-(difluoromethoxy)-3-fluorophenyl]-3-[[3-(pyrrolidine-1-carbonyl)phenyl]methyl]urea?
The canonical SMILES for 1-[4-(difluoromethoxy)-3-fluorophenyl]-3-[[3-(pyrrolidine-1-carbonyl)phenyl]methyl]urea is O=C(NCc1cccc(C(=O)N2CCCC2)c1)Nc1ccc(OC(F)F)c(F)c1.
What is the InChIKey of 1-[4-(difluoromethoxy)-3-fluorophenyl]-3-[[3-(pyrrolidine-1-carbonyl)phenyl]methyl]urea?
The InChIKey is DXDZCNIWKZYHNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20F3N3O3/c21-16-11-15(6-7-17(16)29-19(22)23)25-20(28)24-12-13-4-3-5-14(10-13)18(27)26-8-1-2-9-26/h3-7,10-11,19H,1-2,8-9,12H2,(H2,24,25,28).
What are the key properties of 1-[4-(difluoromethoxy)-3-fluorophenyl]-3-[[3-(pyrrolidine-1-carbonyl)phenyl]methyl]urea?
1-[4-(difluoromethoxy)-3-fluorophenyl]-3-[[3-(pyrrolidine-1-carbonyl)phenyl]methyl]urea has a molecular weight of 407.39 g/mol, XLogP of 3.98, 6 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]-3-[[3-(pyrrolidine-1-carbonyl)phenyl]methyl]urea is sourced from PubChem (CID 55836314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).