1-(2-tert-butylphenyl)-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]urea

C17H24F3N3O — CID 49111082

IUPAC1-(2-tert-butylphenyl)-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]urea
SMILESCC(C)(C)c1ccccc1NC(=O)NC1CCN(CC(F)(F)F)C1
InChIInChI=1S/C17H24F3N3O/c1-16(2,3)13-6-4-5-7-14(13)22-15(24)21-12-8-9-23(10-12)11-17(18,19)20/h4-7,12H,8-11H2,1-3H3,(H2,21,22,24)
InChIKeyPNIQBHHUIIRCNN-UHFFFAOYSA-N
MW343.39 g/mol
LogP3.74
Rot. Bonds3

About 1-(2-tert-butylphenyl)-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]urea

1-(2-tert-butylphenyl)-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]urea (PubChem CID 49111082) has the molecular formula C17H24F3N3O and a molecular weight of 343.39 g/mol. Its IUPAC name is 1-(2-tert-butylphenyl)-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]urea.

Molecular Properties

Compound Name1-(2-tert-butylphenyl)-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]urea
PubChem CID49111082
Molecular FormulaC17H24F3N3O
Molecular Weight343.39 g/mol
Exact Mass343.19
IUPAC Name1-(2-tert-butylphenyl)-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]urea
SMILESCC(C)(C)c1ccccc1NC(=O)NC1CCN(CC(F)(F)F)C1
InChIInChI=1S/C17H24F3N3O/c1-16(2,3)13-6-4-5-7-14(13)22-15(24)21-12-8-9-23(10-12)11-17(18,19)20/h4-7,12H,8-11H2,1-3H3,(H2,21,22,24)
InChIKeyPNIQBHHUIIRCNN-UHFFFAOYSA-N
XLogP3.74
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.39
LogP ≤ 53.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

1-(1-benzylpiperidin-4-yl)-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]urea
CID 48953524
2-methyl-N-[(3R)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]propanamide
CID 166529361
1-[1-(2-methoxyethyl)piperidin-4-yl]-3-[2-(trifluoromethyl)phenyl]urea
CID 51093545
1-[(2R)-2-(furan-2-yl)-2-hydroxypropyl]-3-[(3R)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]urea
CID 95932826
1-(1-cyclopropylpyrrolidin-3-yl)-3-[2-(trifluoromethyl)phenyl]urea
CID 51102219
1-[[2-(difluoromethoxy)phenyl]methyl]-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]urea
CID 48955806
1-[(1S,2S)-1-hydroxy-2,3-dihydro-1H-inden-2-yl]-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]urea
CID 138053092
1-(3-methyl-4-nitrophenyl)-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]urea
CID 86796880
3-methyl-N-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]piperidine-1-carboxamide
CID 60606505
1-[2-(4-fluorophenyl)-2-hydroxyethyl]-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]urea
CID 110910587
tert-butyl N-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]carbamate
CID 167448349
1-[[2-(dimethylsulfamoyl)phenyl]methyl]-2-methyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide
CID 111913793

Frequently Asked Questions

What is the IUPAC name of 1-(2-tert-butylphenyl)-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]urea?
The IUPAC name of 1-(2-tert-butylphenyl)-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]urea (CID 49111082) is 1-(2-tert-butylphenyl)-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]urea.
What is the SMILES notation for 1-(2-tert-butylphenyl)-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]urea?
The canonical SMILES for 1-(2-tert-butylphenyl)-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]urea is CC(C)(C)c1ccccc1NC(=O)NC1CCN(CC(F)(F)F)C1.
What is the InChIKey of 1-(2-tert-butylphenyl)-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]urea?
The InChIKey is PNIQBHHUIIRCNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24F3N3O/c1-16(2,3)13-6-4-5-7-14(13)22-15(24)21-12-8-9-23(10-12)11-17(18,19)20/h4-7,12H,8-11H2,1-3H3,(H2,21,22,24).
What are the key properties of 1-(2-tert-butylphenyl)-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]urea?
1-(2-tert-butylphenyl)-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]urea has a molecular weight of 343.39 g/mol, XLogP of 3.74, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-tert-butylphenyl)-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]urea is sourced from PubChem (CID 49111082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).