1-[(3R,4R)-1-ethyl-3-methylpiperidin-4-yl]-1-methyl-3-[2-(2,2,2-trifluoroethoxy)phenyl]urea

C18H26F3N3O2 — CID 97099748

IUPAC1-[(3R,4R)-1-ethyl-3-methylpiperidin-4-yl]-1-methyl-3-[2-(2,2,2-trifluoroethoxy)phenyl]urea
SMILESCCN1CC[C@@H](N(C)C(=O)Nc2ccccc2OCC(F)(F)F)[C@H](C)C1
InChIInChI=1S/C18H26F3N3O2/c1-4-24-10-9-15(13(2)11-24)23(3)17(25)22-14-7-5-6-8-16(14)26-12-18(19,20)21/h5-8,13,15H,4,9-12H2,1-3H3,(H,22,25)/t13-,15-/m1/s1
InChIKeyWRXZJVQSVRWRSR-UKRRQHHQSA-N
MW373.42 g/mol
LogP3.82
Rot. Bonds5

About 1-[(3R,4R)-1-ethyl-3-methylpiperidin-4-yl]-1-methyl-3-[2-(2,2,2-trifluoroethoxy)phenyl]urea

1-[(3R,4R)-1-ethyl-3-methylpiperidin-4-yl]-1-methyl-3-[2-(2,2,2-trifluoroethoxy)phenyl]urea (PubChem CID 97099748) has the molecular formula C18H26F3N3O2 and a molecular weight of 373.42 g/mol. Its IUPAC name is 1-[(3R,4R)-1-ethyl-3-methylpiperidin-4-yl]-1-methyl-3-[2-(2,2,2-trifluoroethoxy)phenyl]urea.

Molecular Properties

Compound Name1-[(3R,4R)-1-ethyl-3-methylpiperidin-4-yl]-1-methyl-3-[2-(2,2,2-trifluoroethoxy)phenyl]urea
PubChem CID97099748
Molecular FormulaC18H26F3N3O2
Molecular Weight373.42 g/mol
Exact Mass373.20
IUPAC Name1-[(3R,4R)-1-ethyl-3-methylpiperidin-4-yl]-1-methyl-3-[2-(2,2,2-trifluoroethoxy)phenyl]urea
SMILESCCN1CC[C@@H](N(C)C(=O)Nc2ccccc2OCC(F)(F)F)[C@H](C)C1
InChIInChI=1S/C18H26F3N3O2/c1-4-24-10-9-15(13(2)11-24)23(3)17(25)22-14-7-5-6-8-16(14)26-12-18(19,20)21/h5-8,13,15H,4,9-12H2,1-3H3,(H,22,25)/t13-,15-/m1/s1
InChIKeyWRXZJVQSVRWRSR-UKRRQHHQSA-N
XLogP3.82
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.42
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 1-[(3R,4R)-1-ethyl-3-methylpiperidin-4-yl]-1-methyl-3-[2-(2,2,2-trifluoroethoxy)phenyl]urea with MolForge

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Related Compounds

1-[(3R,4S)-1,3-dimethylpiperidin-4-yl]-3-(2-methoxyphenyl)-1-methylurea
CID 95784313
1-(1,3-dimethylpiperidin-4-yl)-3-(2-methoxyphenyl)-1-methylurea
CID 86768670
1-methyl-1-(1-methylpyrrolidin-3-yl)-3-(2-phenylmethoxyphenyl)urea
CID 72928602
1-(1-benzyl-3-methylpiperidin-4-yl)-3-[3-chloro-2-(2-methoxyethoxy)phenyl]-1-methylurea
CID 71847774
(2S)-4-ethyl-N-[2-methyl-3-(2,2,2-trifluoroethoxy)phenyl]morpholine-2-carboxamide
CID 95907066
1-N,3-N-bis(1-ethyl-3-methylpiperidin-4-yl)-1-N,3-N-dimethylbenzene-1,3-dicarboxamide
CID 166198840
1-[(3R,4S)-1-ethyl-3-methylpiperidin-4-yl]-1-methyl-3-(pyridin-4-ylmethyl)urea
CID 97028725
1-[(3R,4R)-1-ethyl-3-methylpiperidin-4-yl]-3-(2-methoxyethyl)-1-methylurea
CID 96542994
4-methyl-N-[2-(2,2,2-trifluoroethoxy)phenyl]pyrrolidine-3-carboxamide
CID 63714279
2-(cyclopropylamino)-N-[2-(2,2,2-trifluoroethoxy)phenyl]acetamide
CID 60716131
(2S,4S)-2-methyl-N-[2-(2,2,2-trifluoroethoxy)phenyl]piperidine-4-carboxamide;hydrochloride
CID 120619560
1-(4-ethylpiperazin-1-yl)-2-[2-(2,2,2-trifluoroethoxy)phenoxy]ethanone
CID 56824387

Frequently Asked Questions

What is the IUPAC name of 1-[(3R,4R)-1-ethyl-3-methylpiperidin-4-yl]-1-methyl-3-[2-(2,2,2-trifluoroethoxy)phenyl]urea?
The IUPAC name of 1-[(3R,4R)-1-ethyl-3-methylpiperidin-4-yl]-1-methyl-3-[2-(2,2,2-trifluoroethoxy)phenyl]urea (CID 97099748) is 1-[(3R,4R)-1-ethyl-3-methylpiperidin-4-yl]-1-methyl-3-[2-(2,2,2-trifluoroethoxy)phenyl]urea.
What is the SMILES notation for 1-[(3R,4R)-1-ethyl-3-methylpiperidin-4-yl]-1-methyl-3-[2-(2,2,2-trifluoroethoxy)phenyl]urea?
The canonical SMILES for 1-[(3R,4R)-1-ethyl-3-methylpiperidin-4-yl]-1-methyl-3-[2-(2,2,2-trifluoroethoxy)phenyl]urea is CCN1CC[C@@H](N(C)C(=O)Nc2ccccc2OCC(F)(F)F)[C@H](C)C1.
What is the InChIKey of 1-[(3R,4R)-1-ethyl-3-methylpiperidin-4-yl]-1-methyl-3-[2-(2,2,2-trifluoroethoxy)phenyl]urea?
The InChIKey is WRXZJVQSVRWRSR-UKRRQHHQSA-N. The full InChI is InChI=1S/C18H26F3N3O2/c1-4-24-10-9-15(13(2)11-24)23(3)17(25)22-14-7-5-6-8-16(14)26-12-18(19,20)21/h5-8,13,15H,4,9-12H2,1-3H3,(H,22,25)/t13-,15-/m1/s1.
What are the key properties of 1-[(3R,4R)-1-ethyl-3-methylpiperidin-4-yl]-1-methyl-3-[2-(2,2,2-trifluoroethoxy)phenyl]urea?
1-[(3R,4R)-1-ethyl-3-methylpiperidin-4-yl]-1-methyl-3-[2-(2,2,2-trifluoroethoxy)phenyl]urea has a molecular weight of 373.42 g/mol, XLogP of 3.82, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R,4R)-1-ethyl-3-methylpiperidin-4-yl]-1-methyl-3-[2-(2,2,2-trifluoroethoxy)phenyl]urea is sourced from PubChem (CID 97099748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).