1-[1-(2-methoxyphenyl)ethyl]-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]urea

C16H22F3N3O2 — CID 48955318

IUPAC1-[1-(2-methoxyphenyl)ethyl]-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]urea
SMILESCOc1ccccc1C(C)NC(=O)NC1CCN(CC(F)(F)F)C1
InChIInChI=1S/C16H22F3N3O2/c1-11(13-5-3-4-6-14(13)24-2)20-15(23)21-12-7-8-22(9-12)10-16(17,18)19/h3-6,11-12H,7-10H2,1-2H3,(H2,20,21,23)
InChIKeyFNOINBJBETUFTR-UHFFFAOYSA-N
MW345.37 g/mol
LogP2.69
Rot. Bonds5

About 1-[1-(2-methoxyphenyl)ethyl]-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]urea

1-[1-(2-methoxyphenyl)ethyl]-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]urea (PubChem CID 48955318) has the molecular formula C16H22F3N3O2 and a molecular weight of 345.37 g/mol. Its IUPAC name is 1-[1-(2-methoxyphenyl)ethyl]-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]urea.

Molecular Properties

Compound Name1-[1-(2-methoxyphenyl)ethyl]-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]urea
PubChem CID48955318
Molecular FormulaC16H22F3N3O2
Molecular Weight345.37 g/mol
Exact Mass345.17
IUPAC Name1-[1-(2-methoxyphenyl)ethyl]-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]urea
SMILESCOc1ccccc1C(C)NC(=O)NC1CCN(CC(F)(F)F)C1
InChIInChI=1S/C16H22F3N3O2/c1-11(13-5-3-4-6-14(13)24-2)20-15(23)21-12-7-8-22(9-12)10-16(17,18)19/h3-6,11-12H,7-10H2,1-2H3,(H2,20,21,23)
InChIKeyFNOINBJBETUFTR-UHFFFAOYSA-N
XLogP2.69
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.37
LogP ≤ 52.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[1-(2-methoxyphenyl)ethyl]-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]urea?
The IUPAC name of 1-[1-(2-methoxyphenyl)ethyl]-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]urea (CID 48955318) is 1-[1-(2-methoxyphenyl)ethyl]-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]urea.
What is the SMILES notation for 1-[1-(2-methoxyphenyl)ethyl]-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]urea?
The canonical SMILES for 1-[1-(2-methoxyphenyl)ethyl]-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]urea is COc1ccccc1C(C)NC(=O)NC1CCN(CC(F)(F)F)C1.
What is the InChIKey of 1-[1-(2-methoxyphenyl)ethyl]-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]urea?
The InChIKey is FNOINBJBETUFTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22F3N3O2/c1-11(13-5-3-4-6-14(13)24-2)20-15(23)21-12-7-8-22(9-12)10-16(17,18)19/h3-6,11-12H,7-10H2,1-2H3,(H2,20,21,23).
What are the key properties of 1-[1-(2-methoxyphenyl)ethyl]-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]urea?
1-[1-(2-methoxyphenyl)ethyl]-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]urea has a molecular weight of 345.37 g/mol, XLogP of 2.69, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(2-methoxyphenyl)ethyl]-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]urea is sourced from PubChem (CID 48955318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).