1-[3-(2-oxopyrrolidin-1-yl)propyl]-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]urea

C15H25F3N4O2 — CID 78885859

IUPAC1-[3-(2-oxopyrrolidin-1-yl)propyl]-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]urea
SMILESO=C(NCCCN1CCCC1=O)NCC1CCN(CC(F)(F)F)C1
InChIInChI=1S/C15H25F3N4O2/c16-15(17,18)11-21-8-4-12(10-21)9-20-14(24)19-5-2-7-22-6-1-3-13(22)23/h12H,1-11H2,(H2,19,20,24)
InChIKeyPYEDWEIDPLMHGC-UHFFFAOYSA-N
MW350.39 g/mol
LogP1.18
Rot. Bonds7

About 1-[3-(2-oxopyrrolidin-1-yl)propyl]-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]urea

1-[3-(2-oxopyrrolidin-1-yl)propyl]-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]urea (PubChem CID 78885859) has the molecular formula C15H25F3N4O2 and a molecular weight of 350.39 g/mol. Its IUPAC name is 1-[3-(2-oxopyrrolidin-1-yl)propyl]-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]urea.

Molecular Properties

Compound Name1-[3-(2-oxopyrrolidin-1-yl)propyl]-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]urea
PubChem CID78885859
Molecular FormulaC15H25F3N4O2
Molecular Weight350.39 g/mol
Exact Mass350.19
IUPAC Name1-[3-(2-oxopyrrolidin-1-yl)propyl]-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]urea
SMILESO=C(NCCCN1CCCC1=O)NCC1CCN(CC(F)(F)F)C1
InChIInChI=1S/C15H25F3N4O2/c16-15(17,18)11-21-8-4-12(10-21)9-20-14(24)19-5-2-7-22-6-1-3-13(22)23/h12H,1-11H2,(H2,19,20,24)
InChIKeyPYEDWEIDPLMHGC-UHFFFAOYSA-N
XLogP1.18
TPSA64.68 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.39
LogP ≤ 51.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-ethyl-3-[3-(2-oxopyrrolidin-1-yl)propyl]-2-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine;hydroiodide
CID 111148019
1-[(1-hydroxycyclopentyl)methyl]-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]urea
CID 111104052
2-chloro-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]acetamide
CID 50989385
1-ethyl-2-[3-(2-oxopyrrolidin-1-yl)propyl]-3-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]guanidine
CID 111968405
1-[3-(1,3-benzothiazol-2-yl)propyl]-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]urea
CID 78886439
1-[[(2R)-2-methylthiolan-2-yl]methyl]-3-[[(3S)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]urea
CID 97090578
1-ethyl-3-[3-(2-oxopyrrolidin-1-yl)propyl]-2-[(1-propylpyrrolidin-3-yl)methyl]guanidine
CID 111147436
N-[3-(2-oxopyrrolidin-1-yl)propyl]cyclopentanecarboxamide
CID 17217958
1-(4-hydroxy-2-methylpentyl)-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]urea
CID 111454527
1-[(3-fluorophenyl)methyl]-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]urea
CID 51084193
5-amino-2-methyl-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]pentanamide
CID 104684171
N-(cyclopropylmethyl)-1-[2-oxo-2-[3-(2-oxoazepan-1-yl)propylamino]ethyl]piperidine-3-carboxamide
CID 87014329

Frequently Asked Questions

What is the IUPAC name of 1-[3-(2-oxopyrrolidin-1-yl)propyl]-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]urea?
The IUPAC name of 1-[3-(2-oxopyrrolidin-1-yl)propyl]-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]urea (CID 78885859) is 1-[3-(2-oxopyrrolidin-1-yl)propyl]-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]urea.
What is the SMILES notation for 1-[3-(2-oxopyrrolidin-1-yl)propyl]-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]urea?
The canonical SMILES for 1-[3-(2-oxopyrrolidin-1-yl)propyl]-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]urea is O=C(NCCCN1CCCC1=O)NCC1CCN(CC(F)(F)F)C1.
What is the InChIKey of 1-[3-(2-oxopyrrolidin-1-yl)propyl]-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]urea?
The InChIKey is PYEDWEIDPLMHGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25F3N4O2/c16-15(17,18)11-21-8-4-12(10-21)9-20-14(24)19-5-2-7-22-6-1-3-13(22)23/h12H,1-11H2,(H2,19,20,24).
What are the key properties of 1-[3-(2-oxopyrrolidin-1-yl)propyl]-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]urea?
1-[3-(2-oxopyrrolidin-1-yl)propyl]-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]urea has a molecular weight of 350.39 g/mol, XLogP of 1.18, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(2-oxopyrrolidin-1-yl)propyl]-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]urea is sourced from PubChem (CID 78885859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).