1-[2-(5-bromothiophen-2-yl)ethyl]-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]urea

C14H19BrF3N3OS — CID 51117987

IUPAC1-[2-(5-bromothiophen-2-yl)ethyl]-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]urea
SMILESO=C(NCCc1ccc(Br)s1)NCC1CCN(CC(F)(F)F)C1
InChIInChI=1S/C14H19BrF3N3OS/c15-12-2-1-11(23-12)3-5-19-13(22)20-7-10-4-6-21(8-10)9-14(16,17)18/h1-2,10H,3-9H2,(H2,19,20,22)
InChIKeyPUZUJXRSNTZTEG-UHFFFAOYSA-N
MW414.29 g/mol
LogP3.24
Rot. Bonds6

About 1-[2-(5-bromothiophen-2-yl)ethyl]-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]urea

1-[2-(5-bromothiophen-2-yl)ethyl]-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]urea (PubChem CID 51117987) has the molecular formula C14H19BrF3N3OS and a molecular weight of 414.29 g/mol. Its IUPAC name is 1-[2-(5-bromothiophen-2-yl)ethyl]-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]urea.

Molecular Properties

Compound Name1-[2-(5-bromothiophen-2-yl)ethyl]-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]urea
PubChem CID51117987
Molecular FormulaC14H19BrF3N3OS
Molecular Weight414.29 g/mol
Exact Mass413.04
IUPAC Name1-[2-(5-bromothiophen-2-yl)ethyl]-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]urea
SMILESO=C(NCCc1ccc(Br)s1)NCC1CCN(CC(F)(F)F)C1
InChIInChI=1S/C14H19BrF3N3OS/c15-12-2-1-11(23-12)3-5-19-13(22)20-7-10-4-6-21(8-10)9-14(16,17)18/h1-2,10H,3-9H2,(H2,19,20,22)
InChIKeyPUZUJXRSNTZTEG-UHFFFAOYSA-N
XLogP3.24
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.29
LogP ≤ 53.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(5-bromothiophen-2-yl)ethyl]-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]urea?
The IUPAC name of 1-[2-(5-bromothiophen-2-yl)ethyl]-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]urea (CID 51117987) is 1-[2-(5-bromothiophen-2-yl)ethyl]-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]urea.
What is the SMILES notation for 1-[2-(5-bromothiophen-2-yl)ethyl]-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]urea?
The canonical SMILES for 1-[2-(5-bromothiophen-2-yl)ethyl]-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]urea is O=C(NCCc1ccc(Br)s1)NCC1CCN(CC(F)(F)F)C1.
What is the InChIKey of 1-[2-(5-bromothiophen-2-yl)ethyl]-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]urea?
The InChIKey is PUZUJXRSNTZTEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19BrF3N3OS/c15-12-2-1-11(23-12)3-5-19-13(22)20-7-10-4-6-21(8-10)9-14(16,17)18/h1-2,10H,3-9H2,(H2,19,20,22).
What are the key properties of 1-[2-(5-bromothiophen-2-yl)ethyl]-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]urea?
1-[2-(5-bromothiophen-2-yl)ethyl]-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]urea has a molecular weight of 414.29 g/mol, XLogP of 3.24, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(5-bromothiophen-2-yl)ethyl]-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]urea is sourced from PubChem (CID 51117987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).