1-tert-butyl-3-[5-oxo-1-[[2-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]urea

C17H22F3N3O2 — CID 45238724

IUPAC1-tert-butyl-3-[5-oxo-1-[[2-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]urea
SMILESCC(C)(C)NC(=O)NC1CC(=O)N(Cc2ccccc2C(F)(F)F)C1
InChIInChI=1S/C17H22F3N3O2/c1-16(2,3)22-15(25)21-12-8-14(24)23(10-12)9-11-6-4-5-7-13(11)17(18,19)20/h4-7,12H,8-10H2,1-3H3,(H2,21,22,25)
InChIKeyISHKOTYSWZUWHR-UHFFFAOYSA-N
MW357.38 g/mol
LogP2.90
Rot. Bonds3

About 1-tert-butyl-3-[5-oxo-1-[[2-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]urea

1-tert-butyl-3-[5-oxo-1-[[2-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]urea (PubChem CID 45238724) has the molecular formula C17H22F3N3O2 and a molecular weight of 357.38 g/mol. Its IUPAC name is 1-tert-butyl-3-[5-oxo-1-[[2-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]urea.

Molecular Properties

Compound Name1-tert-butyl-3-[5-oxo-1-[[2-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]urea
PubChem CID45238724
Molecular FormulaC17H22F3N3O2
Molecular Weight357.38 g/mol
Exact Mass357.17
IUPAC Name1-tert-butyl-3-[5-oxo-1-[[2-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]urea
SMILESCC(C)(C)NC(=O)NC1CC(=O)N(Cc2ccccc2C(F)(F)F)C1
InChIInChI=1S/C17H22F3N3O2/c1-16(2,3)22-15(25)21-12-8-14(24)23(10-12)9-11-6-4-5-7-13(11)17(18,19)20/h4-7,12H,8-10H2,1-3H3,(H2,21,22,25)
InChIKeyISHKOTYSWZUWHR-UHFFFAOYSA-N
XLogP2.90
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.38
LogP ≤ 52.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

1-[(3R)-5-oxo-1-[[2-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]-3-propylurea
CID 42567517
2-hydroxy-N-[5-oxo-1-[[2-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]acetamide
CID 56913627
1-(1-benzyl-5-oxopyrrolidin-3-yl)-3-tert-butylurea
CID 108876426
3-methylsulfanyl-N-[(3S)-5-oxo-1-[[2-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]propanamide
CID 42511312
2-hydroxy-N-[5-oxo-1-[[2-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]benzamide
CID 166031134
methyl 4-oxo-4-[[(3S)-5-oxo-1-[[2-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]amino]butanoate
CID 42304554
N-[5-oxo-1-[[2-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]-1H-pyrrole-2-carboxamide
CID 56908965
methyl N-[(2S)-4-methyl-1-oxo-1-[[(3S)-5-oxo-1-[[2-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]amino]pentan-2-yl]carbamate
CID 99785020
2-methyl-N-[(3S)-5-oxo-1-[[2-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]furan-3-carboxamide
CID 42147175
N-[(3S)-5-oxo-1-[[2-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]ethanesulfonamide
CID 42095587
4-methyl-N-[5-oxo-1-[[2-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]-1,3-thiazole-5-carboxamide
CID 45223682
5-methyl-N-[(3R)-5-oxo-1-[[2-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]-1H-imidazole-4-carboxamide
CID 95711175

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-3-[5-oxo-1-[[2-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]urea?
The IUPAC name of 1-tert-butyl-3-[5-oxo-1-[[2-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]urea (CID 45238724) is 1-tert-butyl-3-[5-oxo-1-[[2-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]urea.
What is the SMILES notation for 1-tert-butyl-3-[5-oxo-1-[[2-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]urea?
The canonical SMILES for 1-tert-butyl-3-[5-oxo-1-[[2-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]urea is CC(C)(C)NC(=O)NC1CC(=O)N(Cc2ccccc2C(F)(F)F)C1.
What is the InChIKey of 1-tert-butyl-3-[5-oxo-1-[[2-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]urea?
The InChIKey is ISHKOTYSWZUWHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22F3N3O2/c1-16(2,3)22-15(25)21-12-8-14(24)23(10-12)9-11-6-4-5-7-13(11)17(18,19)20/h4-7,12H,8-10H2,1-3H3,(H2,21,22,25).
What are the key properties of 1-tert-butyl-3-[5-oxo-1-[[2-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]urea?
1-tert-butyl-3-[5-oxo-1-[[2-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]urea has a molecular weight of 357.38 g/mol, XLogP of 2.90, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-3-[5-oxo-1-[[2-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]urea is sourced from PubChem (CID 45238724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).