3-[1-(cyclopentylmethyl)pyrrolidin-3-yl]-1-methyl-1-(3,3,3-trifluoro-2-hydroxypropyl)urea

C15H26F3N3O2 — CID 75477669

IUPAC3-[1-(cyclopentylmethyl)pyrrolidin-3-yl]-1-methyl-1-(3,3,3-trifluoro-2-hydroxypropyl)urea
SMILESCN(CC(O)C(F)(F)F)C(=O)NC1CCN(CC2CCCC2)C1
InChIInChI=1S/C15H26F3N3O2/c1-20(10-13(22)15(16,17)18)14(23)19-12-6-7-21(9-12)8-11-4-2-3-5-11/h11-13,22H,2-10H2,1H3,(H,19,23)
InChIKeyQMEQRNYOPLSDFQ-UHFFFAOYSA-N
MW337.39 g/mol
LogP1.82
Rot. Bonds5

About 3-[1-(cyclopentylmethyl)pyrrolidin-3-yl]-1-methyl-1-(3,3,3-trifluoro-2-hydroxypropyl)urea

3-[1-(cyclopentylmethyl)pyrrolidin-3-yl]-1-methyl-1-(3,3,3-trifluoro-2-hydroxypropyl)urea (PubChem CID 75477669) has the molecular formula C15H26F3N3O2 and a molecular weight of 337.39 g/mol. Its IUPAC name is 3-[1-(cyclopentylmethyl)pyrrolidin-3-yl]-1-methyl-1-(3,3,3-trifluoro-2-hydroxypropyl)urea.

Molecular Properties

Compound Name3-[1-(cyclopentylmethyl)pyrrolidin-3-yl]-1-methyl-1-(3,3,3-trifluoro-2-hydroxypropyl)urea
PubChem CID75477669
Molecular FormulaC15H26F3N3O2
Molecular Weight337.39 g/mol
Exact Mass337.20
IUPAC Name3-[1-(cyclopentylmethyl)pyrrolidin-3-yl]-1-methyl-1-(3,3,3-trifluoro-2-hydroxypropyl)urea
SMILESCN(CC(O)C(F)(F)F)C(=O)NC1CCN(CC2CCCC2)C1
InChIInChI=1S/C15H26F3N3O2/c1-20(10-13(22)15(16,17)18)14(23)19-12-6-7-21(9-12)8-11-4-2-3-5-11/h11-13,22H,2-10H2,1H3,(H,19,23)
InChIKeyQMEQRNYOPLSDFQ-UHFFFAOYSA-N
XLogP1.82
TPSA55.81 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.39
LogP ≤ 51.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(3S)-N-(1-cyclopentyl-2,2,2-trifluoroethyl)-3-hydroxypyrrolidine-1-carboxamide
CID 86792371
3-[(3R)-1-(cyclopentylmethyl)pyrrolidin-3-yl]-1-methyl-1-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]urea
CID 97306056
3-[(3R)-1-(cyclopentylmethyl)pyrrolidin-3-yl]-1-methyl-1-[(2R)-3,3,3-trifluoro-2-hydroxypropyl]urea
CID 97306057
3-[(3S)-1-(cyclopentylmethyl)pyrrolidin-3-yl]-1-methyl-1-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]urea
CID 97306058
3-[(3S)-1-(cyclopentylmethyl)pyrrolidin-3-yl]-1-methyl-1-[(2R)-3,3,3-trifluoro-2-hydroxypropyl]urea
CID 97306059
(3S)-N-[(1S)-1-cyclopentyl-2,2,2-trifluoroethyl]-3-hydroxypyrrolidine-1-carboxamide
CID 97881328
(3S)-N-[(1R)-1-cyclopentyl-2,2,2-trifluoroethyl]-3-hydroxypyrrolidine-1-carboxamide
CID 97881329
1-(3-Hydroxy-2,2,4-trimethylpentyl)-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]urea
CID 109389927
1-[(2-Hydroxycyclopentyl)methyl]-1-methyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]urea
CID 109398543
3-hydroxy-4-methyl-N-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]piperidine-1-carboxamide
CID 109951638
1-(2-Hydroxypropyl)-1-methyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]urea
CID 109964794
1-[(2S)-2,3-dihydroxypropyl]-3-(2-methylcyclopentyl)-1-(3,3,3-trifluoropropyl)urea
CID 109984305

Frequently Asked Questions

What is the IUPAC name of 3-[1-(cyclopentylmethyl)pyrrolidin-3-yl]-1-methyl-1-(3,3,3-trifluoro-2-hydroxypropyl)urea?
The IUPAC name of 3-[1-(cyclopentylmethyl)pyrrolidin-3-yl]-1-methyl-1-(3,3,3-trifluoro-2-hydroxypropyl)urea (CID 75477669) is 3-[1-(cyclopentylmethyl)pyrrolidin-3-yl]-1-methyl-1-(3,3,3-trifluoro-2-hydroxypropyl)urea.
What is the SMILES notation for 3-[1-(cyclopentylmethyl)pyrrolidin-3-yl]-1-methyl-1-(3,3,3-trifluoro-2-hydroxypropyl)urea?
The canonical SMILES for 3-[1-(cyclopentylmethyl)pyrrolidin-3-yl]-1-methyl-1-(3,3,3-trifluoro-2-hydroxypropyl)urea is CN(CC(O)C(F)(F)F)C(=O)NC1CCN(CC2CCCC2)C1.
What is the InChIKey of 3-[1-(cyclopentylmethyl)pyrrolidin-3-yl]-1-methyl-1-(3,3,3-trifluoro-2-hydroxypropyl)urea?
The InChIKey is QMEQRNYOPLSDFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26F3N3O2/c1-20(10-13(22)15(16,17)18)14(23)19-12-6-7-21(9-12)8-11-4-2-3-5-11/h11-13,22H,2-10H2,1H3,(H,19,23).
What are the key properties of 3-[1-(cyclopentylmethyl)pyrrolidin-3-yl]-1-methyl-1-(3,3,3-trifluoro-2-hydroxypropyl)urea?
3-[1-(cyclopentylmethyl)pyrrolidin-3-yl]-1-methyl-1-(3,3,3-trifluoro-2-hydroxypropyl)urea has a molecular weight of 337.39 g/mol, XLogP of 1.82, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(cyclopentylmethyl)pyrrolidin-3-yl]-1-methyl-1-(3,3,3-trifluoro-2-hydroxypropyl)urea is sourced from PubChem (CID 75477669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).