1-[(2R,3S)-1-ethyl-2-(3,4,5-trifluorophenyl)pyrrolidin-3-yl]-3-[(2S)-1-hydroxypropan-2-yl]urea

C16H22F3N3O2 — CID 124721646

IUPAC1-[(2R,3S)-1-ethyl-2-(3,4,5-trifluorophenyl)pyrrolidin-3-yl]-3-[(2S)-1-hydroxypropan-2-yl]urea
SMILESCCN1CC[C@H](NC(=O)N[C@@H](C)CO)[C@H]1c1cc(F)c(F)c(F)c1
InChIInChI=1S/C16H22F3N3O2/c1-3-22-5-4-13(21-16(24)20-9(2)8-23)15(22)10-6-11(17)14(19)12(18)7-10/h6-7,9,13,15,23H,3-5,8H2,1-2H3,(H2,20,21,24)/t9-,13-,15+/m0/s1
InChIKeyAGPGUPQYNOXKRE-DYQSUWPFSA-N
MW345.37 g/mol
LogP1.92
Rot. Bonds5

About 1-[(2R,3S)-1-ethyl-2-(3,4,5-trifluorophenyl)pyrrolidin-3-yl]-3-[(2S)-1-hydroxypropan-2-yl]urea

1-[(2R,3S)-1-ethyl-2-(3,4,5-trifluorophenyl)pyrrolidin-3-yl]-3-[(2S)-1-hydroxypropan-2-yl]urea (PubChem CID 124721646) has the molecular formula C16H22F3N3O2 and a molecular weight of 345.37 g/mol. Its IUPAC name is 1-[(2R,3S)-1-ethyl-2-(3,4,5-trifluorophenyl)pyrrolidin-3-yl]-3-[(2S)-1-hydroxypropan-2-yl]urea.

Molecular Properties

Compound Name1-[(2R,3S)-1-ethyl-2-(3,4,5-trifluorophenyl)pyrrolidin-3-yl]-3-[(2S)-1-hydroxypropan-2-yl]urea
PubChem CID124721646
Molecular FormulaC16H22F3N3O2
Molecular Weight345.37 g/mol
Exact Mass345.17
IUPAC Name1-[(2R,3S)-1-ethyl-2-(3,4,5-trifluorophenyl)pyrrolidin-3-yl]-3-[(2S)-1-hydroxypropan-2-yl]urea
SMILESCCN1CC[C@H](NC(=O)N[C@@H](C)CO)[C@H]1c1cc(F)c(F)c(F)c1
InChIInChI=1S/C16H22F3N3O2/c1-3-22-5-4-13(21-16(24)20-9(2)8-23)15(22)10-6-11(17)14(19)12(18)7-10/h6-7,9,13,15,23H,3-5,8H2,1-2H3,(H2,20,21,24)/t9-,13-,15+/m0/s1
InChIKeyAGPGUPQYNOXKRE-DYQSUWPFSA-N
XLogP1.92
TPSA64.60 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.37
LogP ≤ 51.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

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1-Benzyl-5-hydroxy-4-phenylimidazolidin-2-one
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1-Benzyl-5-hydroxy-4-methylimidazolidin-2-one
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1-Benzyl-5-hydroxyimidazolidin-2-one
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CID 60534
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CID 32362858
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CID 45924903
2-[2-(4-fluorophenyl)pyrrolidin-1-yl]-N-(1-methoxypropan-2-yl)acetamide
CID 47019478
2-(4-fluorophenyl)-N-(3-methoxypropyl)pyrrolidine-1-carboxamide
CID 50746900
2-(3-fluorophenyl)-N-propylpyrrolidine-1-carboxamide
CID 50746902
2-(3-fluorophenyl)-N-(3-methylbutyl)pyrrolidine-1-carboxamide
CID 50746909

Frequently Asked Questions

What is the IUPAC name of 1-[(2R,3S)-1-ethyl-2-(3,4,5-trifluorophenyl)pyrrolidin-3-yl]-3-[(2S)-1-hydroxypropan-2-yl]urea?
The IUPAC name of 1-[(2R,3S)-1-ethyl-2-(3,4,5-trifluorophenyl)pyrrolidin-3-yl]-3-[(2S)-1-hydroxypropan-2-yl]urea (CID 124721646) is 1-[(2R,3S)-1-ethyl-2-(3,4,5-trifluorophenyl)pyrrolidin-3-yl]-3-[(2S)-1-hydroxypropan-2-yl]urea.
What is the SMILES notation for 1-[(2R,3S)-1-ethyl-2-(3,4,5-trifluorophenyl)pyrrolidin-3-yl]-3-[(2S)-1-hydroxypropan-2-yl]urea?
The canonical SMILES for 1-[(2R,3S)-1-ethyl-2-(3,4,5-trifluorophenyl)pyrrolidin-3-yl]-3-[(2S)-1-hydroxypropan-2-yl]urea is CCN1CC[C@H](NC(=O)N[C@@H](C)CO)[C@H]1c1cc(F)c(F)c(F)c1.
What is the InChIKey of 1-[(2R,3S)-1-ethyl-2-(3,4,5-trifluorophenyl)pyrrolidin-3-yl]-3-[(2S)-1-hydroxypropan-2-yl]urea?
The InChIKey is AGPGUPQYNOXKRE-DYQSUWPFSA-N. The full InChI is InChI=1S/C16H22F3N3O2/c1-3-22-5-4-13(21-16(24)20-9(2)8-23)15(22)10-6-11(17)14(19)12(18)7-10/h6-7,9,13,15,23H,3-5,8H2,1-2H3,(H2,20,21,24)/t9-,13-,15+/m0/s1.
What are the key properties of 1-[(2R,3S)-1-ethyl-2-(3,4,5-trifluorophenyl)pyrrolidin-3-yl]-3-[(2S)-1-hydroxypropan-2-yl]urea?
1-[(2R,3S)-1-ethyl-2-(3,4,5-trifluorophenyl)pyrrolidin-3-yl]-3-[(2S)-1-hydroxypropan-2-yl]urea has a molecular weight of 345.37 g/mol, XLogP of 1.92, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R,3S)-1-ethyl-2-(3,4,5-trifluorophenyl)pyrrolidin-3-yl]-3-[(2S)-1-hydroxypropan-2-yl]urea is sourced from PubChem (CID 124721646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).