1-[1-[[5-bromo-2-[(4-chlorophenyl)methoxy]phenyl]methyl]pyrrolidin-3-yl]-3-(4-fluorophenyl)urea

C25H24BrClFN3O2 — CID 11156861

IUPAC1-[1-[[5-bromo-2-[(4-chlorophenyl)methoxy]phenyl]methyl]pyrrolidin-3-yl]-3-(4-fluorophenyl)urea
SMILESO=C(Nc1ccc(F)cc1)NC1CCN(Cc2cc(Br)ccc2OCc2ccc(Cl)cc2)C1
InChIInChI=1S/C25H24BrClFN3O2/c26-19-3-10-24(33-16-17-1-4-20(27)5-2-17)18(13-19)14-31-12-11-23(15-31)30-25(32)29-22-8-6-21(28)7-9-22/h1-10,13,23H,11-12,14-16H2,(H2,29,30,32)
InChIKeyWMIMSNPQLDOMKP-UHFFFAOYSA-N
MW532.84 g/mol
LogP6.22
Rot. Bonds7

About 1-[1-[[5-bromo-2-[(4-chlorophenyl)methoxy]phenyl]methyl]pyrrolidin-3-yl]-3-(4-fluorophenyl)urea

1-[1-[[5-bromo-2-[(4-chlorophenyl)methoxy]phenyl]methyl]pyrrolidin-3-yl]-3-(4-fluorophenyl)urea (PubChem CID 11156861) has the molecular formula C25H24BrClFN3O2 and a molecular weight of 532.84 g/mol. Its IUPAC name is 1-[1-[[5-bromo-2-[(4-chlorophenyl)methoxy]phenyl]methyl]pyrrolidin-3-yl]-3-(4-fluorophenyl)urea.

Molecular Properties

Compound Name1-[1-[[5-bromo-2-[(4-chlorophenyl)methoxy]phenyl]methyl]pyrrolidin-3-yl]-3-(4-fluorophenyl)urea
PubChem CID11156861
Molecular FormulaC25H24BrClFN3O2
Molecular Weight532.84 g/mol
Exact Mass531.07
IUPAC Name1-[1-[[5-bromo-2-[(4-chlorophenyl)methoxy]phenyl]methyl]pyrrolidin-3-yl]-3-(4-fluorophenyl)urea
SMILESO=C(Nc1ccc(F)cc1)NC1CCN(Cc2cc(Br)ccc2OCc2ccc(Cl)cc2)C1
InChIInChI=1S/C25H24BrClFN3O2/c26-19-3-10-24(33-16-17-1-4-20(27)5-2-17)18(13-19)14-31-12-11-23(15-31)30-25(32)29-22-8-6-21(28)7-9-22/h1-10,13,23H,11-12,14-16H2,(H2,29,30,32)
InChIKeyWMIMSNPQLDOMKP-UHFFFAOYSA-N
XLogP6.22
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.84
LogP ≤ 56.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl N-[[1-[[5-bromo-2-[(4-chlorophenyl)methoxy]phenyl]methyl]piperidin-4-yl]methyl]carbamate
CID 91177004
1-(4-fluorophenyl)-3-[(3S)-1-[(2-methoxy-3-pyridinyl)methyl]pyrrolidin-3-yl]urea
CID 99838682
1-[1-[[4-(5-fluoro-2-methoxyphenyl)phenyl]methyl]pyrrolidin-3-yl]-3-(3-fluoro-4-methylphenyl)urea
CID 134801120
N-[2-(4-chlorophenyl)ethyl]-2-[4-[(4-fluorophenyl)carbamoylamino]piperidin-1-yl]acetamide
CID 78897317
1-(1-benzylpiperidin-4-yl)-3-(4-fluorophenyl)urea
CID 6465310
N-[[5-bromo-2-[(4-fluorophenyl)methoxy]phenyl]methyl]cyclohexanamine
CID 4721508
1-[1-[(3-ethyl-1-methylpyrazol-4-yl)methyl]pyrrolidin-3-yl]-3-(4-fluorophenyl)urea
CID 75515961
1-(4-fluorophenyl)-3-[(3R)-1-(2-pyridin-4-ylethyl)pyrrolidin-3-yl]urea
CID 95336201
methyl 2-[4-[(4-chlorophenyl)methoxy]-3-[(4-hydroxypiperidin-1-yl)methyl]phenyl]acetate
CID 68844211
1-[4-[(4-chlorophenyl)methoxy]phenyl]-3-cyclopentylurea
CID 108987888
1-(4-chlorophenyl)-3-[1-(pyridin-4-ylmethyl)piperidin-4-yl]urea
CID 47049584
[1-[(4-chlorophenyl)methyl]pyrrolidin-3-yl]carbamic acid
CID 155341898

Frequently Asked Questions

What is the IUPAC name of 1-[1-[[5-bromo-2-[(4-chlorophenyl)methoxy]phenyl]methyl]pyrrolidin-3-yl]-3-(4-fluorophenyl)urea?
The IUPAC name of 1-[1-[[5-bromo-2-[(4-chlorophenyl)methoxy]phenyl]methyl]pyrrolidin-3-yl]-3-(4-fluorophenyl)urea (CID 11156861) is 1-[1-[[5-bromo-2-[(4-chlorophenyl)methoxy]phenyl]methyl]pyrrolidin-3-yl]-3-(4-fluorophenyl)urea.
What is the SMILES notation for 1-[1-[[5-bromo-2-[(4-chlorophenyl)methoxy]phenyl]methyl]pyrrolidin-3-yl]-3-(4-fluorophenyl)urea?
The canonical SMILES for 1-[1-[[5-bromo-2-[(4-chlorophenyl)methoxy]phenyl]methyl]pyrrolidin-3-yl]-3-(4-fluorophenyl)urea is O=C(Nc1ccc(F)cc1)NC1CCN(Cc2cc(Br)ccc2OCc2ccc(Cl)cc2)C1.
What is the InChIKey of 1-[1-[[5-bromo-2-[(4-chlorophenyl)methoxy]phenyl]methyl]pyrrolidin-3-yl]-3-(4-fluorophenyl)urea?
The InChIKey is WMIMSNPQLDOMKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24BrClFN3O2/c26-19-3-10-24(33-16-17-1-4-20(27)5-2-17)18(13-19)14-31-12-11-23(15-31)30-25(32)29-22-8-6-21(28)7-9-22/h1-10,13,23H,11-12,14-16H2,(H2,29,30,32).
What are the key properties of 1-[1-[[5-bromo-2-[(4-chlorophenyl)methoxy]phenyl]methyl]pyrrolidin-3-yl]-3-(4-fluorophenyl)urea?
1-[1-[[5-bromo-2-[(4-chlorophenyl)methoxy]phenyl]methyl]pyrrolidin-3-yl]-3-(4-fluorophenyl)urea has a molecular weight of 532.84 g/mol, XLogP of 6.22, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[[5-bromo-2-[(4-chlorophenyl)methoxy]phenyl]methyl]pyrrolidin-3-yl]-3-(4-fluorophenyl)urea is sourced from PubChem (CID 11156861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).