1-(1-benzylazetidin-3-yl)-1-ethyl-3-[4-fluoro-3-(trifluoromethyl)phenyl]urea;hydrochloride

C20H22ClF4N3O — CID 67173732

IUPAC1-(1-benzylazetidin-3-yl)-1-ethyl-3-[4-fluoro-3-(trifluoromethyl)phenyl]urea;hydrochloride
SMILESCCN(C(=O)Nc1ccc(F)c(C(F)(F)F)c1)C1CN(Cc2ccccc2)C1.Cl
InChIInChI=1S/C20H21F4N3O.ClH/c1-2-27(16-12-26(13-16)11-14-6-4-3-5-7-14)19(28)25-15-8-9-18(21)17(10-15)20(22,23)24;/h3-10,16H,2,11-13H2,1H3,(H,25,28);1H
InChIKeyBDJGKTJKCXVSRE-UHFFFAOYSA-N
MW431.86 g/mol
LogP5.00
Rot. Bonds5

About 1-(1-benzylazetidin-3-yl)-1-ethyl-3-[4-fluoro-3-(trifluoromethyl)phenyl]urea;hydrochloride

1-(1-benzylazetidin-3-yl)-1-ethyl-3-[4-fluoro-3-(trifluoromethyl)phenyl]urea;hydrochloride (PubChem CID 67173732) has the molecular formula C20H22ClF4N3O and a molecular weight of 431.86 g/mol. Its IUPAC name is 1-(1-benzylazetidin-3-yl)-1-ethyl-3-[4-fluoro-3-(trifluoromethyl)phenyl]urea;hydrochloride.

Molecular Properties

Compound Name1-(1-benzylazetidin-3-yl)-1-ethyl-3-[4-fluoro-3-(trifluoromethyl)phenyl]urea;hydrochloride
PubChem CID67173732
Molecular FormulaC20H22ClF4N3O
Molecular Weight431.86 g/mol
Exact Mass431.14
IUPAC Name1-(1-benzylazetidin-3-yl)-1-ethyl-3-[4-fluoro-3-(trifluoromethyl)phenyl]urea;hydrochloride
SMILESCCN(C(=O)Nc1ccc(F)c(C(F)(F)F)c1)C1CN(Cc2ccccc2)C1.Cl
InChIInChI=1S/C20H21F4N3O.ClH/c1-2-27(16-12-26(13-16)11-14-6-4-3-5-7-14)19(28)25-15-8-9-18(21)17(10-15)20(22,23)24;/h3-10,16H,2,11-13H2,1H3,(H,25,28);1H
InChIKeyBDJGKTJKCXVSRE-UHFFFAOYSA-N
XLogP5.00
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.86
LogP ≤ 55.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-benzyl-N-[4-fluoro-3-(trifluoromethyl)phenyl]-1,3-diazinane-1-carboxamide
CID 52933548
1-(1-benzylpyrrolidin-3-yl)-3-[(3,4-difluorophenyl)methyl]-1-ethylurea
CID 123920650
1-(1-benzylazetidin-3-yl)-3-[4-(3,5-difluorophenyl)phenyl]-1-methylurea
CID 20782225
1-(1-benzylpyrrolidin-3-yl)-1-ethyl-3-[4-(trifluoromethoxy)cyclohexa-1,5-dien-1-yl]urea
CID 123856552
1-benzyl-1-(1-benzylpiperidin-4-yl)-3-[4-(trifluoromethyl)phenyl]urea
CID 126711712
1-(1-benzylpiperidin-4-yl)-1-[(4-chlorophenyl)methyl]-3-(4-methylsulfanylphenyl)urea
CID 42696418
1-(1-benzylazetidin-3-yl)-1-ethyl-2-[2-fluoro-3-(trifluoromethyl)phenyl]guanidine
CID 162589141
benzene;[4-fluoro-3-(trifluoromethyl)phenyl]carbamic acid
CID 174945939
1-(1-benzylpiperidin-4-yl)-3-(4-fluorophenyl)-1-[(4-fluorophenyl)methyl]urea
CID 141100659
3-[4-fluoro-3-(trifluoromethyl)phenyl]-1-(4-phenylcyclohex-3-en-1-yl)-1-(2-pyrrolidin-1-ylethyl)urea
CID 162549656
1-(1-benzylpyrrolidin-3-yl)-1-ethyl-3-[(4-fluorophenyl)methyl]urea
CID 53234558
3-(3,4-difluorophenyl)-1-ethyl-1-(oxan-4-yl)urea
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Frequently Asked Questions

What is the IUPAC name of 1-(1-benzylazetidin-3-yl)-1-ethyl-3-[4-fluoro-3-(trifluoromethyl)phenyl]urea;hydrochloride?
The IUPAC name of 1-(1-benzylazetidin-3-yl)-1-ethyl-3-[4-fluoro-3-(trifluoromethyl)phenyl]urea;hydrochloride (CID 67173732) is 1-(1-benzylazetidin-3-yl)-1-ethyl-3-[4-fluoro-3-(trifluoromethyl)phenyl]urea;hydrochloride.
What is the SMILES notation for 1-(1-benzylazetidin-3-yl)-1-ethyl-3-[4-fluoro-3-(trifluoromethyl)phenyl]urea;hydrochloride?
The canonical SMILES for 1-(1-benzylazetidin-3-yl)-1-ethyl-3-[4-fluoro-3-(trifluoromethyl)phenyl]urea;hydrochloride is CCN(C(=O)Nc1ccc(F)c(C(F)(F)F)c1)C1CN(Cc2ccccc2)C1.Cl.
What is the InChIKey of 1-(1-benzylazetidin-3-yl)-1-ethyl-3-[4-fluoro-3-(trifluoromethyl)phenyl]urea;hydrochloride?
The InChIKey is BDJGKTJKCXVSRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21F4N3O.ClH/c1-2-27(16-12-26(13-16)11-14-6-4-3-5-7-14)19(28)25-15-8-9-18(21)17(10-15)20(22,23)24;/h3-10,16H,2,11-13H2,1H3,(H,25,28);1H.
What are the key properties of 1-(1-benzylazetidin-3-yl)-1-ethyl-3-[4-fluoro-3-(trifluoromethyl)phenyl]urea;hydrochloride?
1-(1-benzylazetidin-3-yl)-1-ethyl-3-[4-fluoro-3-(trifluoromethyl)phenyl]urea;hydrochloride has a molecular weight of 431.86 g/mol, XLogP of 5.00, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-benzylazetidin-3-yl)-1-ethyl-3-[4-fluoro-3-(trifluoromethyl)phenyl]urea;hydrochloride is sourced from PubChem (CID 67173732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).