(3S)-3-[3-(1,3-benzodioxol-5-ylmethylamino)-3-oxopropyl]-N-(4-fluorophenyl)piperidine-1-carboxamide

C23H26FN3O4 — CID 95093916

IUPAC(3S)-3-[3-(1,3-benzodioxol-5-ylmethylamino)-3-oxopropyl]-N-(4-fluorophenyl)piperidine-1-carboxamide
SMILESO=C(CC[C@@H]1CCCN(C(=O)Nc2ccc(F)cc2)C1)NCc1ccc2c(c1)OCO2
InChIInChI=1S/C23H26FN3O4/c24-18-5-7-19(8-6-18)26-23(29)27-11-1-2-16(14-27)4-10-22(28)25-13-17-3-9-20-21(12-17)31-15-30-20/h3,5-9,12,16H,1-2,4,10-11,13-15H2,(H,25,28)(H,26,29)/t16-/m0/s1
InChIKeyUEFTXOGKMLGVPV-INIZCTEOSA-N
MW427.48 g/mol
LogP3.89
Rot. Bonds6

About (3S)-3-[3-(1,3-benzodioxol-5-ylmethylamino)-3-oxopropyl]-N-(4-fluorophenyl)piperidine-1-carboxamide

(3S)-3-[3-(1,3-benzodioxol-5-ylmethylamino)-3-oxopropyl]-N-(4-fluorophenyl)piperidine-1-carboxamide (PubChem CID 95093916) has the molecular formula C23H26FN3O4 and a molecular weight of 427.48 g/mol. Its IUPAC name is (3S)-3-[3-(1,3-benzodioxol-5-ylmethylamino)-3-oxopropyl]-N-(4-fluorophenyl)piperidine-1-carboxamide.

Molecular Properties

Compound Name(3S)-3-[3-(1,3-benzodioxol-5-ylmethylamino)-3-oxopropyl]-N-(4-fluorophenyl)piperidine-1-carboxamide
PubChem CID95093916
Molecular FormulaC23H26FN3O4
Molecular Weight427.48 g/mol
Exact Mass427.19
IUPAC Name(3S)-3-[3-(1,3-benzodioxol-5-ylmethylamino)-3-oxopropyl]-N-(4-fluorophenyl)piperidine-1-carboxamide
SMILESO=C(CC[C@@H]1CCCN(C(=O)Nc2ccc(F)cc2)C1)NCc1ccc2c(c1)OCO2
InChIInChI=1S/C23H26FN3O4/c24-18-5-7-19(8-6-18)26-23(29)27-11-1-2-16(14-27)4-10-22(28)25-13-17-3-9-20-21(12-17)31-15-30-20/h3,5-9,12,16H,1-2,4,10-11,13-15H2,(H,25,28)(H,26,29)/t16-/m0/s1
InChIKeyUEFTXOGKMLGVPV-INIZCTEOSA-N
XLogP3.89
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.48
LogP ≤ 53.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (3S)-3-[3-(1,3-benzodioxol-5-ylmethylamino)-3-oxopropyl]-N-(4-fluorophenyl)piperidine-1-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-(4-fluorophenyl)-3-[3-[(4-methylphenyl)methylamino]-3-oxopropyl]piperidine-1-carboxamide
CID 53138066
(3R)-3-[3-[[4-(dimethylamino)phenyl]methylamino]-3-oxopropyl]-N-(4-fluorophenyl)piperidine-1-carboxamide
CID 95093926
3-[(3R)-1-[2-(1,3-benzodioxol-5-yl)acetyl]piperidin-3-yl]-N-[(3,4-difluorophenyl)methyl]propanamide
CID 42475393
3-[3-[(2,4-difluorophenyl)methylamino]-3-oxopropyl]-N-phenylpiperidine-1-carboxamide
CID 53138155
(3R)-3-[3-(benzylamino)-3-oxopropyl]-N-phenylpiperidine-1-carboxamide
CID 95094068
N-(1,3-benzodioxol-5-ylmethyl)-3-(hydroxymethyl)piperidine-1-carboxamide
CID 84529504
N-(1,3-benzodioxol-5-ylmethyl)-N'-(4-fluorophenyl)propanediamide
CID 108947217
3-[3-(cyclopentylamino)-3-oxopropyl]-N-(4-fluorophenyl)piperidine-1-carboxamide
CID 53138057
(3S)-N-(4-chlorophenyl)-3-[3-[(4-methylphenyl)methylamino]-3-oxopropyl]piperidine-1-carboxamide
CID 95094149
(3S)-N-(3-fluorophenyl)-3-[3-[(4-methoxyphenyl)methylamino]-3-oxopropyl]piperidine-1-carboxamide
CID 95094017
4-(1,3-benzodioxol-5-ylmethyl)-N-(4-fluorophenyl)piperazin-4-ium-1-carboxamide
CID 6964019
3-(2-aminoethyl)-N-(4-fluorophenyl)piperidine-1-carboxamide
CID 63766361

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[3-(1,3-benzodioxol-5-ylmethylamino)-3-oxopropyl]-N-(4-fluorophenyl)piperidine-1-carboxamide?
The IUPAC name of (3S)-3-[3-(1,3-benzodioxol-5-ylmethylamino)-3-oxopropyl]-N-(4-fluorophenyl)piperidine-1-carboxamide (CID 95093916) is (3S)-3-[3-(1,3-benzodioxol-5-ylmethylamino)-3-oxopropyl]-N-(4-fluorophenyl)piperidine-1-carboxamide.
What is the SMILES notation for (3S)-3-[3-(1,3-benzodioxol-5-ylmethylamino)-3-oxopropyl]-N-(4-fluorophenyl)piperidine-1-carboxamide?
The canonical SMILES for (3S)-3-[3-(1,3-benzodioxol-5-ylmethylamino)-3-oxopropyl]-N-(4-fluorophenyl)piperidine-1-carboxamide is O=C(CC[C@@H]1CCCN(C(=O)Nc2ccc(F)cc2)C1)NCc1ccc2c(c1)OCO2.
What is the InChIKey of (3S)-3-[3-(1,3-benzodioxol-5-ylmethylamino)-3-oxopropyl]-N-(4-fluorophenyl)piperidine-1-carboxamide?
The InChIKey is UEFTXOGKMLGVPV-INIZCTEOSA-N. The full InChI is InChI=1S/C23H26FN3O4/c24-18-5-7-19(8-6-18)26-23(29)27-11-1-2-16(14-27)4-10-22(28)25-13-17-3-9-20-21(12-17)31-15-30-20/h3,5-9,12,16H,1-2,4,10-11,13-15H2,(H,25,28)(H,26,29)/t16-/m0/s1.
What are the key properties of (3S)-3-[3-(1,3-benzodioxol-5-ylmethylamino)-3-oxopropyl]-N-(4-fluorophenyl)piperidine-1-carboxamide?
(3S)-3-[3-(1,3-benzodioxol-5-ylmethylamino)-3-oxopropyl]-N-(4-fluorophenyl)piperidine-1-carboxamide has a molecular weight of 427.48 g/mol, XLogP of 3.89, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[3-(1,3-benzodioxol-5-ylmethylamino)-3-oxopropyl]-N-(4-fluorophenyl)piperidine-1-carboxamide is sourced from PubChem (CID 95093916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).