1-[1-(3,4-difluorophenyl)ethyl]-3-[4-(pyrrolidine-1-carbonyl)phenyl]urea

C20H21F2N3O2 — CID 47033453

IUPAC1-[1-(3,4-difluorophenyl)ethyl]-3-[4-(pyrrolidine-1-carbonyl)phenyl]urea
SMILESCC(NC(=O)Nc1ccc(C(=O)N2CCCC2)cc1)c1ccc(F)c(F)c1
InChIInChI=1S/C20H21F2N3O2/c1-13(15-6-9-17(21)18(22)12-15)23-20(27)24-16-7-4-14(5-8-16)19(26)25-10-2-3-11-25/h4-9,12-13H,2-3,10-11H2,1H3,(H2,23,24,27)
InChIKeyXNNKKVKOLJJGOC-UHFFFAOYSA-N
MW373.40 g/mol
LogP4.08
Rot. Bonds4

About 1-[1-(3,4-difluorophenyl)ethyl]-3-[4-(pyrrolidine-1-carbonyl)phenyl]urea

1-[1-(3,4-difluorophenyl)ethyl]-3-[4-(pyrrolidine-1-carbonyl)phenyl]urea (PubChem CID 47033453) has the molecular formula C20H21F2N3O2 and a molecular weight of 373.40 g/mol. Its IUPAC name is 1-[1-(3,4-difluorophenyl)ethyl]-3-[4-(pyrrolidine-1-carbonyl)phenyl]urea.

Molecular Properties

Compound Name1-[1-(3,4-difluorophenyl)ethyl]-3-[4-(pyrrolidine-1-carbonyl)phenyl]urea
PubChem CID47033453
Molecular FormulaC20H21F2N3O2
Molecular Weight373.40 g/mol
Exact Mass373.16
IUPAC Name1-[1-(3,4-difluorophenyl)ethyl]-3-[4-(pyrrolidine-1-carbonyl)phenyl]urea
SMILESCC(NC(=O)Nc1ccc(C(=O)N2CCCC2)cc1)c1ccc(F)c(F)c1
InChIInChI=1S/C20H21F2N3O2/c1-13(15-6-9-17(21)18(22)12-15)23-20(27)24-16-7-4-14(5-8-16)19(26)25-10-2-3-11-25/h4-9,12-13H,2-3,10-11H2,1H3,(H2,23,24,27)
InChIKeyXNNKKVKOLJJGOC-UHFFFAOYSA-N
XLogP4.08
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.40
LogP ≤ 54.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

1-[3-(azepane-1-carbonyl)phenyl]-3-[1-(4-fluorophenyl)ethyl]urea
CID 72860619
1-[3-(azepane-1-carbonyl)phenyl]-3-[(1S)-1-(4-fluorophenyl)ethyl]urea
CID 97436456
N-[1-(3,4-difluorophenyl)ethyl]-1-(4-fluorobenzoyl)piperidine-3-carboxamide
CID 18103430
1-(3,5-difluorophenyl)-3-[1-(3,4-difluorophenyl)ethyl]urea
CID 47033191
1-[1-(3,4-difluorophenyl)ethyl]-3-(4-propylphenyl)urea
CID 112825000
1-[(1R)-1-(4-tert-butylphenyl)ethyl]-3-[4-(piperidine-1-carbonyl)phenyl]thiourea
CID 100620104
1-[4-(azepane-1-carbonyl)phenyl]-3-[1-(2,5-dimethoxyphenyl)ethyl]urea
CID 55834664
1-[1-(3,4-difluorophenyl)ethyl]-3-[4-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)phenyl]urea
CID 60612089
1-(3-fluorophenyl)-3-[4-(pyrrolidine-1-carbonyl)phenyl]urea
CID 6467171
1-[4-(4-methylpiperazin-1-yl)butan-2-yl]-3-[4-(pyrrolidine-1-carbonyl)phenyl]urea
CID 86796846
2-bromo-N-[4-(pyrrolidine-1-carbonyl)phenyl]propanamide
CID 107903159
2-amino-N-[4-(pyrrolidine-1-carbonyl)phenyl]propanamide
CID 61259063

Frequently Asked Questions

What is the IUPAC name of 1-[1-(3,4-difluorophenyl)ethyl]-3-[4-(pyrrolidine-1-carbonyl)phenyl]urea?
The IUPAC name of 1-[1-(3,4-difluorophenyl)ethyl]-3-[4-(pyrrolidine-1-carbonyl)phenyl]urea (CID 47033453) is 1-[1-(3,4-difluorophenyl)ethyl]-3-[4-(pyrrolidine-1-carbonyl)phenyl]urea.
What is the SMILES notation for 1-[1-(3,4-difluorophenyl)ethyl]-3-[4-(pyrrolidine-1-carbonyl)phenyl]urea?
The canonical SMILES for 1-[1-(3,4-difluorophenyl)ethyl]-3-[4-(pyrrolidine-1-carbonyl)phenyl]urea is CC(NC(=O)Nc1ccc(C(=O)N2CCCC2)cc1)c1ccc(F)c(F)c1.
What is the InChIKey of 1-[1-(3,4-difluorophenyl)ethyl]-3-[4-(pyrrolidine-1-carbonyl)phenyl]urea?
The InChIKey is XNNKKVKOLJJGOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21F2N3O2/c1-13(15-6-9-17(21)18(22)12-15)23-20(27)24-16-7-4-14(5-8-16)19(26)25-10-2-3-11-25/h4-9,12-13H,2-3,10-11H2,1H3,(H2,23,24,27).
What are the key properties of 1-[1-(3,4-difluorophenyl)ethyl]-3-[4-(pyrrolidine-1-carbonyl)phenyl]urea?
1-[1-(3,4-difluorophenyl)ethyl]-3-[4-(pyrrolidine-1-carbonyl)phenyl]urea has a molecular weight of 373.40 g/mol, XLogP of 4.08, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(3,4-difluorophenyl)ethyl]-3-[4-(pyrrolidine-1-carbonyl)phenyl]urea is sourced from PubChem (CID 47033453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).