N-cyclobutyl-2-(3,5-difluorophenyl)-5-iminopyrrolidine-1-carboxamide;4-(trifluoromethyl)phenol

C22H22F5N3O2 — CID 177027077

IUPACN-cyclobutyl-2-(3,5-difluorophenyl)-5-iminopyrrolidine-1-carboxamide;4-(trifluoromethyl)phenol
SMILESOc1ccc(C(F)(F)F)cc1.[H]/N=C1\CCC(c2cc(F)cc(F)c2)N1C(=O)NC1CCC1
InChIInChI=1S/C15H17F2N3O.C7H5F3O/c16-10-6-9(7-11(17)8-10)13-4-5-14(18)20(13)15(21)19-12-2-1-3-12;8-7(9,10)5-1-3-6(11)4-2-5/h6-8,12-13,18H,1-5H2,(H,19,21);1-4,11H/b18-14+;
InChIKeyKPTOFRVSRKNYCD-LSJACRKWSA-N
MW455.43 g/mol
LogP5.75
Rot. Bonds2

About N-cyclobutyl-2-(3,5-difluorophenyl)-5-iminopyrrolidine-1-carboxamide;4-(trifluoromethyl)phenol

N-cyclobutyl-2-(3,5-difluorophenyl)-5-iminopyrrolidine-1-carboxamide;4-(trifluoromethyl)phenol (PubChem CID 177027077) has the molecular formula C22H22F5N3O2 and a molecular weight of 455.43 g/mol. Its IUPAC name is N-cyclobutyl-2-(3,5-difluorophenyl)-5-iminopyrrolidine-1-carboxamide;4-(trifluoromethyl)phenol.

Molecular Properties

Compound NameN-cyclobutyl-2-(3,5-difluorophenyl)-5-iminopyrrolidine-1-carboxamide;4-(trifluoromethyl)phenol
PubChem CID177027077
Molecular FormulaC22H22F5N3O2
Molecular Weight455.43 g/mol
Exact Mass455.16
IUPAC NameN-cyclobutyl-2-(3,5-difluorophenyl)-5-iminopyrrolidine-1-carboxamide;4-(trifluoromethyl)phenol
SMILESOc1ccc(C(F)(F)F)cc1.[H]/N=C1\CCC(c2cc(F)cc(F)c2)N1C(=O)NC1CCC1
InChIInChI=1S/C15H17F2N3O.C7H5F3O/c16-10-6-9(7-11(17)8-10)13-4-5-14(18)20(13)15(21)19-12-2-1-3-12;8-7(9,10)5-1-3-6(11)4-2-5/h6-8,12-13,18H,1-5H2,(H,19,21);1-4,11H/b18-14+;
InChIKeyKPTOFRVSRKNYCD-LSJACRKWSA-N
XLogP5.75
TPSA76.42 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.43
LogP ≤ 55.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

2-(3,5-Difluoro-4-hydroxyphenyl)-5-iminopyrrolidine-1-carboxamide
CID 170593007
Sodium 1-(4-hydroxybenzenecarboximidoyl)-3-[2-(4-hydroxy-4-methylcyclohexen-1-yl)-2-iminoethyl]-1-(3,3,3-trifluoropropyl)urea
CID 178148927
1-[(4-fluorophenyl)methyl]-3-[(2S)-4-(4-hydroxyphenyl)butan-2-yl]urea
CID 38204563
1-[(4-fluorophenyl)methyl]-3-[(2R)-4-(4-hydroxyphenyl)butan-2-yl]urea
CID 38204565
1-[(4-Fluorophenyl)methyl]-3-[4-(4-hydroxyphenyl)butan-2-yl]urea
CID 42954432
1-Cyclopropyl-3-[2-(4-fluorophenyl)ethyl]-1-[(4-hydroxyphenyl)methyl]urea
CID 45906134
1-[(2-Fluorophenyl)methyl]-3-[4-(4-hydroxyphenyl)butan-2-yl]urea
CID 60435671
3-[4-(4-Hydroxyphenyl)butan-2-yl]-1-methyl-1-[[4-(trifluoromethyl)phenyl]methyl]urea
CID 60471757
1-Cyclopropyl-1-[(4-fluorophenyl)methyl]-3-[1-(4-hydroxyphenyl)propan-2-yl]urea
CID 60577936
1-Benzyl-1-(2,2-difluoroethyl)-3-[(3-fluoro-4-hydroxyphenyl)methyl]urea
CID 75380009
1-[(3-Fluorophenyl)methyl]-3-[4-(4-hydroxyphenyl)butan-2-yl]-1-methylurea
CID 86927577
1-[(2-Fluorophenyl)methyl]-3-[4-(4-hydroxyphenyl)butan-2-yl]-1-methylurea
CID 87003056

Frequently Asked Questions

What is the IUPAC name of N-cyclobutyl-2-(3,5-difluorophenyl)-5-iminopyrrolidine-1-carboxamide;4-(trifluoromethyl)phenol?
The IUPAC name of N-cyclobutyl-2-(3,5-difluorophenyl)-5-iminopyrrolidine-1-carboxamide;4-(trifluoromethyl)phenol (CID 177027077) is N-cyclobutyl-2-(3,5-difluorophenyl)-5-iminopyrrolidine-1-carboxamide;4-(trifluoromethyl)phenol.
What is the SMILES notation for N-cyclobutyl-2-(3,5-difluorophenyl)-5-iminopyrrolidine-1-carboxamide;4-(trifluoromethyl)phenol?
The canonical SMILES for N-cyclobutyl-2-(3,5-difluorophenyl)-5-iminopyrrolidine-1-carboxamide;4-(trifluoromethyl)phenol is Oc1ccc(C(F)(F)F)cc1.[H]/N=C1\CCC(c2cc(F)cc(F)c2)N1C(=O)NC1CCC1.
What is the InChIKey of N-cyclobutyl-2-(3,5-difluorophenyl)-5-iminopyrrolidine-1-carboxamide;4-(trifluoromethyl)phenol?
The InChIKey is KPTOFRVSRKNYCD-LSJACRKWSA-N. The full InChI is InChI=1S/C15H17F2N3O.C7H5F3O/c16-10-6-9(7-11(17)8-10)13-4-5-14(18)20(13)15(21)19-12-2-1-3-12;8-7(9,10)5-1-3-6(11)4-2-5/h6-8,12-13,18H,1-5H2,(H,19,21);1-4,11H/b18-14+;.
What are the key properties of N-cyclobutyl-2-(3,5-difluorophenyl)-5-iminopyrrolidine-1-carboxamide;4-(trifluoromethyl)phenol?
N-cyclobutyl-2-(3,5-difluorophenyl)-5-iminopyrrolidine-1-carboxamide;4-(trifluoromethyl)phenol has a molecular weight of 455.43 g/mol, XLogP of 5.75, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclobutyl-2-(3,5-difluorophenyl)-5-iminopyrrolidine-1-carboxamide;4-(trifluoromethyl)phenol is sourced from PubChem (CID 177027077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).