cyclobutyl-[5-[4-(methylamino)phenyl]-2-pyridinyl]methanone;ethane;methylidenecyclobutane;N-[4-(trifluoromethyl)phenyl]pyrrolidine-1-carboxamide

C36H45F3N4O2 — CID 177189984

IUPACcyclobutyl-[5-[4-(methylamino)phenyl]-2-pyridinyl]methanone;ethane;methylidenecyclobutane;N-[4-(trifluoromethyl)phenyl]pyrrolidine-1-carboxamide
SMILESC=C1CCC1.CC.CNc1ccc(-c2ccc(C(=O)C3CCC3)nc2)cc1.O=C(Nc1ccc(C(F)(F)F)cc1)N1CCCC1
InChIInChI=1S/C17H18N2O.C12H13F3N2O.C5H8.C2H6/c1-18-15-8-5-12(6-9-15)14-7-10-16(19-11-14)17(20)13-3-2-4-13;13-12(14,15)9-3-5-10(6-4-9)16-11(18)17-7-1-2-8-17;1-5-3-2-4-5;1-2/h5-11,13,18H,2-4H2,1H3;3-6H,1-2,7-8H2,(H,16,18);1-4H2;1-2H3
InChIKeyDHUDPKRYZWEHBG-UHFFFAOYSA-N
MW622.78 g/mol
LogP9.86
Rot. Bonds5

About cyclobutyl-[5-[4-(methylamino)phenyl]-2-pyridinyl]methanone;ethane;methylidenecyclobutane;N-[4-(trifluoromethyl)phenyl]pyrrolidine-1-carboxamide

cyclobutyl-[5-[4-(methylamino)phenyl]-2-pyridinyl]methanone;ethane;methylidenecyclobutane;N-[4-(trifluoromethyl)phenyl]pyrrolidine-1-carboxamide (PubChem CID 177189984) has the molecular formula C36H45F3N4O2 and a molecular weight of 622.78 g/mol. Its IUPAC name is cyclobutyl-[5-[4-(methylamino)phenyl]-2-pyridinyl]methanone;ethane;methylidenecyclobutane;N-[4-(trifluoromethyl)phenyl]pyrrolidine-1-carboxamide.

Molecular Properties

Compound Namecyclobutyl-[5-[4-(methylamino)phenyl]-2-pyridinyl]methanone;ethane;methylidenecyclobutane;N-[4-(trifluoromethyl)phenyl]pyrrolidine-1-carboxamide
PubChem CID177189984
Molecular FormulaC36H45F3N4O2
Molecular Weight622.78 g/mol
Exact Mass622.35
IUPAC Namecyclobutyl-[5-[4-(methylamino)phenyl]-2-pyridinyl]methanone;ethane;methylidenecyclobutane;N-[4-(trifluoromethyl)phenyl]pyrrolidine-1-carboxamide
SMILESC=C1CCC1.CC.CNc1ccc(-c2ccc(C(=O)C3CCC3)nc2)cc1.O=C(Nc1ccc(C(F)(F)F)cc1)N1CCCC1
InChIInChI=1S/C17H18N2O.C12H13F3N2O.C5H8.C2H6/c1-18-15-8-5-12(6-9-15)14-7-10-16(19-11-14)17(20)13-3-2-4-13;13-12(14,15)9-3-5-10(6-4-9)16-11(18)17-7-1-2-8-17;1-5-3-2-4-5;1-2/h5-11,13,18H,2-4H2,1H3;3-6H,1-2,7-8H2,(H,16,18);1-4H2;1-2H3
InChIKeyDHUDPKRYZWEHBG-UHFFFAOYSA-N
XLogP9.86
TPSA74.33 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500622.78
LogP ≤ 59.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of cyclobutyl-[5-[4-(methylamino)phenyl]-2-pyridinyl]methanone;ethane;methylidenecyclobutane;N-[4-(trifluoromethyl)phenyl]pyrrolidine-1-carboxamide?
The IUPAC name of cyclobutyl-[5-[4-(methylamino)phenyl]-2-pyridinyl]methanone;ethane;methylidenecyclobutane;N-[4-(trifluoromethyl)phenyl]pyrrolidine-1-carboxamide (CID 177189984) is cyclobutyl-[5-[4-(methylamino)phenyl]-2-pyridinyl]methanone;ethane;methylidenecyclobutane;N-[4-(trifluoromethyl)phenyl]pyrrolidine-1-carboxamide.
What is the SMILES notation for cyclobutyl-[5-[4-(methylamino)phenyl]-2-pyridinyl]methanone;ethane;methylidenecyclobutane;N-[4-(trifluoromethyl)phenyl]pyrrolidine-1-carboxamide?
The canonical SMILES for cyclobutyl-[5-[4-(methylamino)phenyl]-2-pyridinyl]methanone;ethane;methylidenecyclobutane;N-[4-(trifluoromethyl)phenyl]pyrrolidine-1-carboxamide is C=C1CCC1.CC.CNc1ccc(-c2ccc(C(=O)C3CCC3)nc2)cc1.O=C(Nc1ccc(C(F)(F)F)cc1)N1CCCC1.
What is the InChIKey of cyclobutyl-[5-[4-(methylamino)phenyl]-2-pyridinyl]methanone;ethane;methylidenecyclobutane;N-[4-(trifluoromethyl)phenyl]pyrrolidine-1-carboxamide?
The InChIKey is DHUDPKRYZWEHBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2O.C12H13F3N2O.C5H8.C2H6/c1-18-15-8-5-12(6-9-15)14-7-10-16(19-11-14)17(20)13-3-2-4-13;13-12(14,15)9-3-5-10(6-4-9)16-11(18)17-7-1-2-8-17;1-5-3-2-4-5;1-2/h5-11,13,18H,2-4H2,1H3;3-6H,1-2,7-8H2,(H,16,18);1-4H2;1-2H3.
What are the key properties of cyclobutyl-[5-[4-(methylamino)phenyl]-2-pyridinyl]methanone;ethane;methylidenecyclobutane;N-[4-(trifluoromethyl)phenyl]pyrrolidine-1-carboxamide?
cyclobutyl-[5-[4-(methylamino)phenyl]-2-pyridinyl]methanone;ethane;methylidenecyclobutane;N-[4-(trifluoromethyl)phenyl]pyrrolidine-1-carboxamide has a molecular weight of 622.78 g/mol, XLogP of 9.86, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for cyclobutyl-[5-[4-(methylamino)phenyl]-2-pyridinyl]methanone;ethane;methylidenecyclobutane;N-[4-(trifluoromethyl)phenyl]pyrrolidine-1-carboxamide is sourced from PubChem (CID 177189984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).