N-[4-[3-(dimethylamino)pyrrolidin-1-yl]phenyl]-6-(4-fluorophenyl)-3-azabicyclo[4.1.0]heptane-3-carboxamide

C25H31FN4O — CID 58867186

IUPACN-[4-[3-(dimethylamino)pyrrolidin-1-yl]phenyl]-6-(4-fluorophenyl)-3-azabicyclo[4.1.0]heptane-3-carboxamide
SMILESCN(C)C1CCN(c2ccc(NC(=O)N3CCC4(c5ccc(F)cc5)CC4C3)cc2)C1
InChIInChI=1S/C25H31FN4O/c1-28(2)23-11-13-29(17-23)22-9-7-21(8-10-22)27-24(31)30-14-12-25(15-19(25)16-30)18-3-5-20(26)6-4-18/h3-10,19,23H,11-17H2,1-2H3,(H,27,31)
InChIKeyWJXFYEFNZWHBPX-UHFFFAOYSA-N
MW422.55 g/mol
LogP4.16
Rot. Bonds4

About N-[4-[3-(dimethylamino)pyrrolidin-1-yl]phenyl]-6-(4-fluorophenyl)-3-azabicyclo[4.1.0]heptane-3-carboxamide

N-[4-[3-(dimethylamino)pyrrolidin-1-yl]phenyl]-6-(4-fluorophenyl)-3-azabicyclo[4.1.0]heptane-3-carboxamide (PubChem CID 58867186) has the molecular formula C25H31FN4O and a molecular weight of 422.55 g/mol. Its IUPAC name is N-[4-[3-(dimethylamino)pyrrolidin-1-yl]phenyl]-6-(4-fluorophenyl)-3-azabicyclo[4.1.0]heptane-3-carboxamide.

Molecular Properties

Compound NameN-[4-[3-(dimethylamino)pyrrolidin-1-yl]phenyl]-6-(4-fluorophenyl)-3-azabicyclo[4.1.0]heptane-3-carboxamide
PubChem CID58867186
Molecular FormulaC25H31FN4O
Molecular Weight422.55 g/mol
Exact Mass422.25
IUPAC NameN-[4-[3-(dimethylamino)pyrrolidin-1-yl]phenyl]-6-(4-fluorophenyl)-3-azabicyclo[4.1.0]heptane-3-carboxamide
SMILESCN(C)C1CCN(c2ccc(NC(=O)N3CCC4(c5ccc(F)cc5)CC4C3)cc2)C1
InChIInChI=1S/C25H31FN4O/c1-28(2)23-11-13-29(17-23)22-9-7-21(8-10-22)27-24(31)30-14-12-25(15-19(25)16-30)18-3-5-20(26)6-4-18/h3-10,19,23H,11-17H2,1-2H3,(H,27,31)
InChIKeyWJXFYEFNZWHBPX-UHFFFAOYSA-N
XLogP4.16
TPSA38.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.55
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[4-[3-(dimethylamino)pyrrolidin-1-yl]phenyl]-4-(4-fluorophenyl)-3-hydroxypiperidine-1-carboxamide
CID 58866847
N-[4-[3-(dimethylamino)pyrrolidin-1-yl]phenyl]-4-[4-(trifluoromethyl)phenyl]piperazine-1-carboxamide
CID 58866968
N-[4-[3-(dimethylamino)pyrrolidin-1-yl]phenyl]-4-[2-(trifluoromethyl)phenyl]piperazine-1-carboxamide
CID 58867740
N-[4-[3-(dimethylamino)pyrrolidin-1-yl]phenyl]-4-(4-methylphenyl)piperidine-1-carboxamide
CID 58866822
4-(5-chloro-2-pyridinyl)-N-[4-[3-(dimethylamino)pyrrolidin-1-yl]phenyl]-4-hydroxypiperidine-1-carboxamide
CID 58867238
2-chloro-N-[4-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]phenyl]acetamide
CID 67147914
4-(2-chlorophenoxy)-N-[4-[3-(dimethylamino)pyrrolidin-1-yl]phenyl]piperidine-1-carboxamide
CID 58867845
4-(4-chlorophenyl)-N-[4-[3-(dimethylamino)pyrrolidin-1-yl]phenyl]-3,6-dihydro-2H-pyridine-1-carboxamide
CID 58867035
N-[4-[3-(dimethylamino)pyrrolidin-1-yl]phenyl]-3-methyl-4-(3-methylphenyl)piperazine-1-carboxamide
CID 58866514
4-benzamido-N-[4-[3-(dimethylamino)pyrrolidin-1-yl]phenyl]benzamide
CID 58867650
4-(cyclopropanecarbonylamino)-N-[4-[3-(dimethylamino)pyrrolidin-1-yl]phenyl]benzamide
CID 58867523
N-[4-[3-(dimethylamino)pyrrolidin-1-yl]phenyl]-6-oxo-1H-pyridine-3-carboxamide
CID 21105613

Frequently Asked Questions

What is the IUPAC name of N-[4-[3-(dimethylamino)pyrrolidin-1-yl]phenyl]-6-(4-fluorophenyl)-3-azabicyclo[4.1.0]heptane-3-carboxamide?
The IUPAC name of N-[4-[3-(dimethylamino)pyrrolidin-1-yl]phenyl]-6-(4-fluorophenyl)-3-azabicyclo[4.1.0]heptane-3-carboxamide (CID 58867186) is N-[4-[3-(dimethylamino)pyrrolidin-1-yl]phenyl]-6-(4-fluorophenyl)-3-azabicyclo[4.1.0]heptane-3-carboxamide.
What is the SMILES notation for N-[4-[3-(dimethylamino)pyrrolidin-1-yl]phenyl]-6-(4-fluorophenyl)-3-azabicyclo[4.1.0]heptane-3-carboxamide?
The canonical SMILES for N-[4-[3-(dimethylamino)pyrrolidin-1-yl]phenyl]-6-(4-fluorophenyl)-3-azabicyclo[4.1.0]heptane-3-carboxamide is CN(C)C1CCN(c2ccc(NC(=O)N3CCC4(c5ccc(F)cc5)CC4C3)cc2)C1.
What is the InChIKey of N-[4-[3-(dimethylamino)pyrrolidin-1-yl]phenyl]-6-(4-fluorophenyl)-3-azabicyclo[4.1.0]heptane-3-carboxamide?
The InChIKey is WJXFYEFNZWHBPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31FN4O/c1-28(2)23-11-13-29(17-23)22-9-7-21(8-10-22)27-24(31)30-14-12-25(15-19(25)16-30)18-3-5-20(26)6-4-18/h3-10,19,23H,11-17H2,1-2H3,(H,27,31).
What are the key properties of N-[4-[3-(dimethylamino)pyrrolidin-1-yl]phenyl]-6-(4-fluorophenyl)-3-azabicyclo[4.1.0]heptane-3-carboxamide?
N-[4-[3-(dimethylamino)pyrrolidin-1-yl]phenyl]-6-(4-fluorophenyl)-3-azabicyclo[4.1.0]heptane-3-carboxamide has a molecular weight of 422.55 g/mol, XLogP of 4.16, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[3-(dimethylamino)pyrrolidin-1-yl]phenyl]-6-(4-fluorophenyl)-3-azabicyclo[4.1.0]heptane-3-carboxamide is sourced from PubChem (CID 58867186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).