1-[(1S)-1-(2,5-dimethylfuran-3-yl)ethyl]-3-[(3S)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]urea

C15H22F3N3O2 — CID 95282642

IUPAC1-[(1S)-1-(2,5-dimethylfuran-3-yl)ethyl]-3-[(3S)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]urea
SMILESCc1cc([C@H](C)NC(=O)N[C@H]2CCN(CC(F)(F)F)C2)c(C)o1
InChIInChI=1S/C15H22F3N3O2/c1-9-6-13(11(3)23-9)10(2)19-14(22)20-12-4-5-21(7-12)8-15(16,17)18/h6,10,12H,4-5,7-8H2,1-3H3,(H2,19,20,22)/t10-,12-/m0/s1
InChIKeyHERWABANDWVQOE-JQWIXIFHSA-N
MW333.35 g/mol
LogP2.89
Rot. Bonds4

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

1-[(1S)-1-(2,5-dimethylfuran-3-yl)ethyl]-3-[(3S)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]urea (PubChem CID 95282642) has the molecular formula C15H22F3N3O2 and a molecular weight of 333.35 g/mol. Its IUPAC name is 1-[(1S)-1-(2,5-dimethylfuran-3-yl)ethyl]-3-[(3S)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]urea.

Molecular Properties

Compound Name1-[(1S)-1-(2,5-dimethylfuran-3-yl)ethyl]-3-[(3S)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]urea
PubChem CID95282642
Molecular FormulaC15H22F3N3O2
Molecular Weight333.35 g/mol
Exact Mass333.17
IUPAC Name1-[(1S)-1-(2,5-dimethylfuran-3-yl)ethyl]-3-[(3S)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]urea
SMILESCc1cc([C@H](C)NC(=O)N[C@H]2CCN(CC(F)(F)F)C2)c(C)o1
InChIInChI=1S/C15H22F3N3O2/c1-9-6-13(11(3)23-9)10(2)19-14(22)20-12-4-5-21(7-12)8-15(16,17)18/h6,10,12H,4-5,7-8H2,1-3H3,(H2,19,20,22)/t10-,12-/m0/s1
InChIKeyHERWABANDWVQOE-JQWIXIFHSA-N
XLogP2.89
TPSA57.51 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.35
LogP ≤ 52.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[(1S)-1-(2,5-dimethylfuran-3-yl)ethyl]-3-[(3S)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]urea?
The IUPAC name of 1-[(1S)-1-(2,5-dimethylfuran-3-yl)ethyl]-3-[(3S)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]urea (CID 95282642) is 1-[(1S)-1-(2,5-dimethylfuran-3-yl)ethyl]-3-[(3S)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]urea.
What is the SMILES notation for 1-[(1S)-1-(2,5-dimethylfuran-3-yl)ethyl]-3-[(3S)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]urea?
The canonical SMILES for 1-[(1S)-1-(2,5-dimethylfuran-3-yl)ethyl]-3-[(3S)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]urea is Cc1cc([C@H](C)NC(=O)N[C@H]2CCN(CC(F)(F)F)C2)c(C)o1.
What is the InChIKey of 1-[(1S)-1-(2,5-dimethylfuran-3-yl)ethyl]-3-[(3S)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]urea?
The InChIKey is HERWABANDWVQOE-JQWIXIFHSA-N. The full InChI is InChI=1S/C15H22F3N3O2/c1-9-6-13(11(3)23-9)10(2)19-14(22)20-12-4-5-21(7-12)8-15(16,17)18/h6,10,12H,4-5,7-8H2,1-3H3,(H2,19,20,22)/t10-,12-/m0/s1.
What are the key properties of 1-[(1S)-1-(2,5-dimethylfuran-3-yl)ethyl]-3-[(3S)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]urea?
1-[(1S)-1-(2,5-dimethylfuran-3-yl)ethyl]-3-[(3S)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]urea has a molecular weight of 333.35 g/mol, XLogP of 2.89, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S)-1-(2,5-dimethylfuran-3-yl)ethyl]-3-[(3S)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]urea is sourced from PubChem (CID 95282642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).