1-(1-benzylpyrrolidin-3-yl)-1-ethyl-3-[4-(trifluoromethoxy)cyclohexa-1,5-dien-1-yl]urea

C21H26F3N3O2 — CID 123856552

IUPAC1-(1-benzylpyrrolidin-3-yl)-1-ethyl-3-[4-(trifluoromethoxy)cyclohexa-1,5-dien-1-yl]urea
SMILESCCN(C(=O)NC1=CCC(OC(F)(F)F)C=C1)C1CCN(Cc2ccccc2)C1
InChIInChI=1S/C21H26F3N3O2/c1-2-27(18-12-13-26(15-18)14-16-6-4-3-5-7-16)20(28)25-17-8-10-19(11-9-17)29-21(22,23)24/h3-10,18-19H,2,11-15H2,1H3,(H,25,28)
InChIKeySQASSWDANDNTPE-UHFFFAOYSA-N
MW409.45 g/mol
LogP4.04
Rot. Bonds6

About 1-(1-benzylpyrrolidin-3-yl)-1-ethyl-3-[4-(trifluoromethoxy)cyclohexa-1,5-dien-1-yl]urea

1-(1-benzylpyrrolidin-3-yl)-1-ethyl-3-[4-(trifluoromethoxy)cyclohexa-1,5-dien-1-yl]urea (PubChem CID 123856552) has the molecular formula C21H26F3N3O2 and a molecular weight of 409.45 g/mol. Its IUPAC name is 1-(1-benzylpyrrolidin-3-yl)-1-ethyl-3-[4-(trifluoromethoxy)cyclohexa-1,5-dien-1-yl]urea.

Molecular Properties

Compound Name1-(1-benzylpyrrolidin-3-yl)-1-ethyl-3-[4-(trifluoromethoxy)cyclohexa-1,5-dien-1-yl]urea
PubChem CID123856552
Molecular FormulaC21H26F3N3O2
Molecular Weight409.45 g/mol
Exact Mass409.20
IUPAC Name1-(1-benzylpyrrolidin-3-yl)-1-ethyl-3-[4-(trifluoromethoxy)cyclohexa-1,5-dien-1-yl]urea
SMILESCCN(C(=O)NC1=CCC(OC(F)(F)F)C=C1)C1CCN(Cc2ccccc2)C1
InChIInChI=1S/C21H26F3N3O2/c1-2-27(18-12-13-26(15-18)14-16-6-4-3-5-7-16)20(28)25-17-8-10-19(11-9-17)29-21(22,23)24/h3-10,18-19H,2,11-15H2,1H3,(H,25,28)
InChIKeySQASSWDANDNTPE-UHFFFAOYSA-N
XLogP4.04
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.45
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(1-benzylpyrrolidin-3-yl)-1-ethyl-3-(2-phenylethyl)urea
CID 53234561
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CID 53234558
1-(1-benzylazetidin-3-yl)-1-ethyl-3-[4-fluoro-3-(trifluoromethyl)phenyl]urea;hydrochloride
CID 67173732
1-(1-benzylpyrrolidin-3-yl)-3-[(3,4-difluorophenyl)methyl]-1-ethylurea
CID 123920650
1-[(3R)-1-benzylpyrrolidin-3-yl]-3-[2-[(2S,6S)-2,6-dimethylmorpholin-4-yl]phenyl]-1-ethylurea
CID 98878630
1-[(3S)-1-benzylpyrrolidin-3-yl]-3-[2-(difluoromethoxy)-5-methoxyphenyl]-1-ethylurea
CID 97308067
1-(1-benzylpyrrolidin-3-yl)-3-[(3,4-dichlorophenyl)methyl]-1-ethylurea
CID 53234320
1-ethyl-1-[1-[(5-ethylcyclohepta-1,3,6-trien-1-yl)methyl]pyrrolidin-3-yl]-3-[4-(trifluoromethoxy)phenyl]urea
CID 123763268
1-benzyl-1-(1-benzylpiperidin-4-yl)-3-[4-(trifluoromethyl)phenyl]urea
CID 126711712
2-amino-N-[(3S)-1-benzylpiperidin-3-yl]-N-ethylacetamide
CID 66565211
N-(1-benzylpiperidin-4-yl)-N-methylcarbamoyl chloride
CID 82379735
2-(1-benzylpiperidin-4-yl)-2-fluoroacetic acid
CID 81357739

Frequently Asked Questions

What is the IUPAC name of 1-(1-benzylpyrrolidin-3-yl)-1-ethyl-3-[4-(trifluoromethoxy)cyclohexa-1,5-dien-1-yl]urea?
The IUPAC name of 1-(1-benzylpyrrolidin-3-yl)-1-ethyl-3-[4-(trifluoromethoxy)cyclohexa-1,5-dien-1-yl]urea (CID 123856552) is 1-(1-benzylpyrrolidin-3-yl)-1-ethyl-3-[4-(trifluoromethoxy)cyclohexa-1,5-dien-1-yl]urea.
What is the SMILES notation for 1-(1-benzylpyrrolidin-3-yl)-1-ethyl-3-[4-(trifluoromethoxy)cyclohexa-1,5-dien-1-yl]urea?
The canonical SMILES for 1-(1-benzylpyrrolidin-3-yl)-1-ethyl-3-[4-(trifluoromethoxy)cyclohexa-1,5-dien-1-yl]urea is CCN(C(=O)NC1=CCC(OC(F)(F)F)C=C1)C1CCN(Cc2ccccc2)C1.
What is the InChIKey of 1-(1-benzylpyrrolidin-3-yl)-1-ethyl-3-[4-(trifluoromethoxy)cyclohexa-1,5-dien-1-yl]urea?
The InChIKey is SQASSWDANDNTPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26F3N3O2/c1-2-27(18-12-13-26(15-18)14-16-6-4-3-5-7-16)20(28)25-17-8-10-19(11-9-17)29-21(22,23)24/h3-10,18-19H,2,11-15H2,1H3,(H,25,28).
What are the key properties of 1-(1-benzylpyrrolidin-3-yl)-1-ethyl-3-[4-(trifluoromethoxy)cyclohexa-1,5-dien-1-yl]urea?
1-(1-benzylpyrrolidin-3-yl)-1-ethyl-3-[4-(trifluoromethoxy)cyclohexa-1,5-dien-1-yl]urea has a molecular weight of 409.45 g/mol, XLogP of 4.04, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-benzylpyrrolidin-3-yl)-1-ethyl-3-[4-(trifluoromethoxy)cyclohexa-1,5-dien-1-yl]urea is sourced from PubChem (CID 123856552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).