(3R)-3-[3-[[4-(dimethylamino)phenyl]methylamino]-3-oxopropyl]-N-(4-fluorophenyl)piperidine-1-carboxamide

C24H31FN4O2 — CID 95093926

IUPAC(3R)-3-[3-[[4-(dimethylamino)phenyl]methylamino]-3-oxopropyl]-N-(4-fluorophenyl)piperidine-1-carboxamide
SMILESCN(C)c1ccc(CNC(=O)CC[C@H]2CCCN(C(=O)Nc3ccc(F)cc3)C2)cc1
InChIInChI=1S/C24H31FN4O2/c1-28(2)22-12-5-18(6-13-22)16-26-23(30)14-7-19-4-3-15-29(17-19)24(31)27-21-10-8-20(25)9-11-21/h5-6,8-13,19H,3-4,7,14-17H2,1-2H3,(H,26,30)(H,27,31)/t19-/m1/s1
InChIKeyKWMNSUZGOHDREV-LJQANCHMSA-N
MW426.54 g/mol
LogP4.23
Rot. Bonds7

About (3R)-3-[3-[[4-(dimethylamino)phenyl]methylamino]-3-oxopropyl]-N-(4-fluorophenyl)piperidine-1-carboxamide

(3R)-3-[3-[[4-(dimethylamino)phenyl]methylamino]-3-oxopropyl]-N-(4-fluorophenyl)piperidine-1-carboxamide (PubChem CID 95093926) has the molecular formula C24H31FN4O2 and a molecular weight of 426.54 g/mol. Its IUPAC name is (3R)-3-[3-[[4-(dimethylamino)phenyl]methylamino]-3-oxopropyl]-N-(4-fluorophenyl)piperidine-1-carboxamide.

Molecular Properties

Compound Name(3R)-3-[3-[[4-(dimethylamino)phenyl]methylamino]-3-oxopropyl]-N-(4-fluorophenyl)piperidine-1-carboxamide
PubChem CID95093926
Molecular FormulaC24H31FN4O2
Molecular Weight426.54 g/mol
Exact Mass426.24
IUPAC Name(3R)-3-[3-[[4-(dimethylamino)phenyl]methylamino]-3-oxopropyl]-N-(4-fluorophenyl)piperidine-1-carboxamide
SMILESCN(C)c1ccc(CNC(=O)CC[C@H]2CCCN(C(=O)Nc3ccc(F)cc3)C2)cc1
InChIInChI=1S/C24H31FN4O2/c1-28(2)22-12-5-18(6-13-22)16-26-23(30)14-7-19-4-3-15-29(17-19)24(31)27-21-10-8-20(25)9-11-21/h5-6,8-13,19H,3-4,7,14-17H2,1-2H3,(H,26,30)(H,27,31)/t19-/m1/s1
InChIKeyKWMNSUZGOHDREV-LJQANCHMSA-N
XLogP4.23
TPSA64.68 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.54
LogP ≤ 54.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Related Compounds

N-(4-fluorophenyl)-3-[3-[(4-methylphenyl)methylamino]-3-oxopropyl]piperidine-1-carboxamide
CID 53138066
(3S)-3-[3-(1,3-benzodioxol-5-ylmethylamino)-3-oxopropyl]-N-(4-fluorophenyl)piperidine-1-carboxamide
CID 95093916
(3S)-N-(4-chlorophenyl)-3-[3-[(4-methylphenyl)methylamino]-3-oxopropyl]piperidine-1-carboxamide
CID 95094149
(3R)-3-[3-(benzylamino)-3-oxopropyl]-N-phenylpiperidine-1-carboxamide
CID 95094068
(3S)-N-(4-methylphenyl)-3-[3-oxo-3-[[4-(trifluoromethyl)phenyl]methylamino]propyl]piperidine-1-carboxamide
CID 95093828
3-[3-(cyclopentylamino)-3-oxopropyl]-N-(4-fluorophenyl)piperidine-1-carboxamide
CID 53138057
(3S)-N-(3-fluorophenyl)-3-[3-[(4-methoxyphenyl)methylamino]-3-oxopropyl]piperidine-1-carboxamide
CID 95094017
3-[3-[(2,4-difluorophenyl)methylamino]-3-oxopropyl]-N-phenylpiperidine-1-carboxamide
CID 53138155
(3S)-N-(3-fluorophenyl)-3-[3-[(3-methylphenyl)methylamino]-3-oxopropyl]piperidine-1-carboxamide
CID 95093981
3-(2-aminoethyl)-N-(4-fluorophenyl)piperidine-1-carboxamide
CID 63766361
(3R)-3-[3-[(4-chlorophenyl)methylamino]-3-oxopropyl]-N-(3-methylphenyl)piperidine-1-carboxamide
CID 95093947
3-cyclohexyl-N-[(4-fluorophenyl)methyl]propanamide
CID 803650

Frequently Asked Questions

What is the IUPAC name of (3R)-3-[3-[[4-(dimethylamino)phenyl]methylamino]-3-oxopropyl]-N-(4-fluorophenyl)piperidine-1-carboxamide?
The IUPAC name of (3R)-3-[3-[[4-(dimethylamino)phenyl]methylamino]-3-oxopropyl]-N-(4-fluorophenyl)piperidine-1-carboxamide (CID 95093926) is (3R)-3-[3-[[4-(dimethylamino)phenyl]methylamino]-3-oxopropyl]-N-(4-fluorophenyl)piperidine-1-carboxamide.
What is the SMILES notation for (3R)-3-[3-[[4-(dimethylamino)phenyl]methylamino]-3-oxopropyl]-N-(4-fluorophenyl)piperidine-1-carboxamide?
The canonical SMILES for (3R)-3-[3-[[4-(dimethylamino)phenyl]methylamino]-3-oxopropyl]-N-(4-fluorophenyl)piperidine-1-carboxamide is CN(C)c1ccc(CNC(=O)CC[C@H]2CCCN(C(=O)Nc3ccc(F)cc3)C2)cc1.
What is the InChIKey of (3R)-3-[3-[[4-(dimethylamino)phenyl]methylamino]-3-oxopropyl]-N-(4-fluorophenyl)piperidine-1-carboxamide?
The InChIKey is KWMNSUZGOHDREV-LJQANCHMSA-N. The full InChI is InChI=1S/C24H31FN4O2/c1-28(2)22-12-5-18(6-13-22)16-26-23(30)14-7-19-4-3-15-29(17-19)24(31)27-21-10-8-20(25)9-11-21/h5-6,8-13,19H,3-4,7,14-17H2,1-2H3,(H,26,30)(H,27,31)/t19-/m1/s1.
What are the key properties of (3R)-3-[3-[[4-(dimethylamino)phenyl]methylamino]-3-oxopropyl]-N-(4-fluorophenyl)piperidine-1-carboxamide?
(3R)-3-[3-[[4-(dimethylamino)phenyl]methylamino]-3-oxopropyl]-N-(4-fluorophenyl)piperidine-1-carboxamide has a molecular weight of 426.54 g/mol, XLogP of 4.23, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[3-[[4-(dimethylamino)phenyl]methylamino]-3-oxopropyl]-N-(4-fluorophenyl)piperidine-1-carboxamide is sourced from PubChem (CID 95093926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).