1-[3-(2-phenylethynyl)phenyl]-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]urea

C22H22F3N3O — CID 112837815

IUPAC1-[3-(2-phenylethynyl)phenyl]-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]urea
SMILESO=C(NCC1CCN(CC(F)(F)F)C1)Nc1cccc(C#Cc2ccccc2)c1
InChIInChI=1S/C22H22F3N3O/c23-22(24,25)16-28-12-11-19(15-28)14-26-21(29)27-20-8-4-7-18(13-20)10-9-17-5-2-1-3-6-17/h1-8,13,19H,11-12,14-16H2,(H2,26,27,29)
InChIKeyWJWDUMOXORABOA-UHFFFAOYSA-N
MW401.43 g/mol
LogP4.09
Rot. Bonds4

About 1-[3-(2-phenylethynyl)phenyl]-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]urea

1-[3-(2-phenylethynyl)phenyl]-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]urea (PubChem CID 112837815) has the molecular formula C22H22F3N3O and a molecular weight of 401.43 g/mol. Its IUPAC name is 1-[3-(2-phenylethynyl)phenyl]-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]urea.

Molecular Properties

Compound Name1-[3-(2-phenylethynyl)phenyl]-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]urea
PubChem CID112837815
Molecular FormulaC22H22F3N3O
Molecular Weight401.43 g/mol
Exact Mass401.17
IUPAC Name1-[3-(2-phenylethynyl)phenyl]-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]urea
SMILESO=C(NCC1CCN(CC(F)(F)F)C1)Nc1cccc(C#Cc2ccccc2)c1
InChIInChI=1S/C22H22F3N3O/c23-22(24,25)16-28-12-11-19(15-28)14-26-21(29)27-20-8-4-7-18(13-20)10-9-17-5-2-1-3-6-17/h1-8,13,19H,11-12,14-16H2,(H2,26,27,29)
InChIKeyWJWDUMOXORABOA-UHFFFAOYSA-N
XLogP4.09
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.43
LogP ≤ 54.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]benzamide
CID 61245229
1-[(3-fluorophenyl)methyl]-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]urea
CID 51084193
1-[(1-hydroxycyclopentyl)methyl]-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]urea
CID 111104052
1-[[1-(2-amino-2-methylpropyl)piperidin-3-yl]methyl]-3-(3-fluorophenyl)urea;hydrochloride
CID 120848105
1-benzyl-3-[3-(2-phenylethynyl)phenyl]urea
CID 112825541
1-(5-methyl-1,2-oxazol-3-yl)-3-[[(3S)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]urea
CID 94031344
2-amino-3-phenyl-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]propanamide;dihydrochloride
CID 119854666
1-(2,5-dimethylpyrazol-3-yl)-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]urea
CID 51084678
2-amino-2-phenyl-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]propanamide
CID 120595588
1-(3-cyanophenyl)-3-[(1-methylpiperidin-4-yl)methyl]urea
CID 51106201
1-(3,4-dimethylphenyl)-3-[[1-(2-phenylethyl)pyrrolidin-3-yl]methyl]urea
CID 23607955
1-(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-5-yl)-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]urea
CID 86880491

Frequently Asked Questions

What is the IUPAC name of 1-[3-(2-phenylethynyl)phenyl]-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]urea?
The IUPAC name of 1-[3-(2-phenylethynyl)phenyl]-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]urea (CID 112837815) is 1-[3-(2-phenylethynyl)phenyl]-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]urea.
What is the SMILES notation for 1-[3-(2-phenylethynyl)phenyl]-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]urea?
The canonical SMILES for 1-[3-(2-phenylethynyl)phenyl]-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]urea is O=C(NCC1CCN(CC(F)(F)F)C1)Nc1cccc(C#Cc2ccccc2)c1.
What is the InChIKey of 1-[3-(2-phenylethynyl)phenyl]-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]urea?
The InChIKey is WJWDUMOXORABOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22F3N3O/c23-22(24,25)16-28-12-11-19(15-28)14-26-21(29)27-20-8-4-7-18(13-20)10-9-17-5-2-1-3-6-17/h1-8,13,19H,11-12,14-16H2,(H2,26,27,29).
What are the key properties of 1-[3-(2-phenylethynyl)phenyl]-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]urea?
1-[3-(2-phenylethynyl)phenyl]-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]urea has a molecular weight of 401.43 g/mol, XLogP of 4.09, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(2-phenylethynyl)phenyl]-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]urea is sourced from PubChem (CID 112837815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).