N-[3-fluoro-4-[3-(methylamino)pyrrolidin-1-yl]phenyl]-N-methyl-4-phenoxybenzamide

C25H26FN3O2 — CID 58867111

IUPACN-[3-fluoro-4-[3-(methylamino)pyrrolidin-1-yl]phenyl]-N-methyl-4-phenoxybenzamide
SMILESCNC1CCN(c2ccc(N(C)C(=O)c3ccc(Oc4ccccc4)cc3)cc2F)C1
InChIInChI=1S/C25H26FN3O2/c1-27-19-14-15-29(17-19)24-13-10-20(16-23(24)26)28(2)25(30)18-8-11-22(12-9-18)31-21-6-4-3-5-7-21/h3-13,16,19,27H,14-15,17H2,1-2H3
InChIKeyDXKYQLVQUACOEG-UHFFFAOYSA-N
MW419.50 g/mol
LogP4.69
Rot. Bonds6

About N-[3-fluoro-4-[3-(methylamino)pyrrolidin-1-yl]phenyl]-N-methyl-4-phenoxybenzamide

N-[3-fluoro-4-[3-(methylamino)pyrrolidin-1-yl]phenyl]-N-methyl-4-phenoxybenzamide (PubChem CID 58867111) has the molecular formula C25H26FN3O2 and a molecular weight of 419.50 g/mol. Its IUPAC name is N-[3-fluoro-4-[3-(methylamino)pyrrolidin-1-yl]phenyl]-N-methyl-4-phenoxybenzamide.

Molecular Properties

Compound NameN-[3-fluoro-4-[3-(methylamino)pyrrolidin-1-yl]phenyl]-N-methyl-4-phenoxybenzamide
PubChem CID58867111
Molecular FormulaC25H26FN3O2
Molecular Weight419.50 g/mol
Exact Mass419.20
IUPAC NameN-[3-fluoro-4-[3-(methylamino)pyrrolidin-1-yl]phenyl]-N-methyl-4-phenoxybenzamide
SMILESCNC1CCN(c2ccc(N(C)C(=O)c3ccc(Oc4ccccc4)cc3)cc2F)C1
InChIInChI=1S/C25H26FN3O2/c1-27-19-14-15-29(17-19)24-13-10-20(16-23(24)26)28(2)25(30)18-8-11-22(12-9-18)31-21-6-4-3-5-7-21/h3-13,16,19,27H,14-15,17H2,1-2H3
InChIKeyDXKYQLVQUACOEG-UHFFFAOYSA-N
XLogP4.69
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.50
LogP ≤ 54.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

N-methylmethanamine;N-methyl-4-phenoxy-N-(4-pyrrolidin-1-ylphenyl)benzamide
CID 142931521
tert-butyl N-[1-[2-fluoro-4-[methyl-(4-phenylbenzoyl)amino]phenyl]pyrrolidin-3-yl]-N-methylcarbamate
CID 58866973
4-(cyclohexylmethoxy)-N-[4-[3-(dimethylamino)pyrrolidin-1-yl]-3-fluorophenyl]-N-methylbenzamide
CID 58867425
N-[4-[3-[(1-amino-1-hydroxy-4-methylpentan-2-yl)amino]pyrrolidin-1-yl]-3-fluorophenyl]-4-butoxy-N-methylbenzamide
CID 58867688
N-[4-[3-(dimethylamino)pyrrolidin-1-yl]-3-fluorophenyl]-N-methyl-4-(3-methylbutoxy)benzamide;molecular hydrogen
CID 157276516
4-butoxy-N-methyl-N-[4-[3-(methylamino)pyrrolidin-1-yl]phenyl]benzamide
CID 21105482
4-butoxy-N-[4-[3-[3-(dimethylamino)propyl-methylamino]pyrrolidin-1-yl]-3-fluorophenyl]-N-methylbenzamide
CID 58867215
4-butoxy-N-[3-fluoro-4-(3-morpholin-4-ylpyrrolidin-1-yl)phenyl]-N-methylbenzamide
CID 58866799
4-butoxy-N-[4-[3-(dimethylamino)pyrrolidin-1-yl]-3-fluorophenyl]-3-fluoro-N-methylbenzamide
CID 58867572
5-[2-(dihydroxyamino)-4-methylphenyl]-N-[3-fluoro-4-[3-(methylamino)pyrrolidin-1-yl]phenyl]-N-methylfuran-2-carboxamide
CID 91549324
tert-butyl N-[1-[4-[(4-butoxybenzoyl)-methylamino]-2-fluorophenyl]pyrrolidin-3-yl]-N-methylcarbamate;molecular hydrogen
CID 159589236
N-[4-[3-[acetyl-(3,3-difluorocyclobutyl)amino]pyrrolidin-1-yl]-3-fluorophenyl]-4-butoxy-N-methylbenzamide
CID 58866466

Frequently Asked Questions

What is the IUPAC name of N-[3-fluoro-4-[3-(methylamino)pyrrolidin-1-yl]phenyl]-N-methyl-4-phenoxybenzamide?
The IUPAC name of N-[3-fluoro-4-[3-(methylamino)pyrrolidin-1-yl]phenyl]-N-methyl-4-phenoxybenzamide (CID 58867111) is N-[3-fluoro-4-[3-(methylamino)pyrrolidin-1-yl]phenyl]-N-methyl-4-phenoxybenzamide.
What is the SMILES notation for N-[3-fluoro-4-[3-(methylamino)pyrrolidin-1-yl]phenyl]-N-methyl-4-phenoxybenzamide?
The canonical SMILES for N-[3-fluoro-4-[3-(methylamino)pyrrolidin-1-yl]phenyl]-N-methyl-4-phenoxybenzamide is CNC1CCN(c2ccc(N(C)C(=O)c3ccc(Oc4ccccc4)cc3)cc2F)C1.
What is the InChIKey of N-[3-fluoro-4-[3-(methylamino)pyrrolidin-1-yl]phenyl]-N-methyl-4-phenoxybenzamide?
The InChIKey is DXKYQLVQUACOEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26FN3O2/c1-27-19-14-15-29(17-19)24-13-10-20(16-23(24)26)28(2)25(30)18-8-11-22(12-9-18)31-21-6-4-3-5-7-21/h3-13,16,19,27H,14-15,17H2,1-2H3.
What are the key properties of N-[3-fluoro-4-[3-(methylamino)pyrrolidin-1-yl]phenyl]-N-methyl-4-phenoxybenzamide?
N-[3-fluoro-4-[3-(methylamino)pyrrolidin-1-yl]phenyl]-N-methyl-4-phenoxybenzamide has a molecular weight of 419.50 g/mol, XLogP of 4.69, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-fluoro-4-[3-(methylamino)pyrrolidin-1-yl]phenyl]-N-methyl-4-phenoxybenzamide is sourced from PubChem (CID 58867111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).