(2R,4S)-4-(4-acetylpiperazin-1-yl)-2-(4-fluoro-2-methylphenyl)piperidine-1-carboxylic acid

C19H26FN3O3 — CID 21029349

IUPAC(2R,4S)-4-(4-acetylpiperazin-1-yl)-2-(4-fluoro-2-methylphenyl)piperidine-1-carboxylic acid
SMILESCC(=O)N1CCN([C@H]2CCN(C(=O)O)[C@@H](c3ccc(F)cc3C)C2)CC1
InChIInChI=1S/C19H26FN3O3/c1-13-11-15(20)3-4-17(13)18-12-16(5-6-23(18)19(25)26)22-9-7-21(8-10-22)14(2)24/h3-4,11,16,18H,5-10,12H2,1-2H3,(H,25,26)/t16-,18+/m0/s1
InChIKeyKMDQRDXBBHPCEY-FUHWJXTLSA-N
MW363.43 g/mol
LogP2.48
Rot. Bonds2

About (2R,4S)-4-(4-acetylpiperazin-1-yl)-2-(4-fluoro-2-methylphenyl)piperidine-1-carboxylic acid

(2R,4S)-4-(4-acetylpiperazin-1-yl)-2-(4-fluoro-2-methylphenyl)piperidine-1-carboxylic acid (PubChem CID 21029349) has the molecular formula C19H26FN3O3 and a molecular weight of 363.43 g/mol. Its IUPAC name is (2R,4S)-4-(4-acetylpiperazin-1-yl)-2-(4-fluoro-2-methylphenyl)piperidine-1-carboxylic acid.

Molecular Properties

Compound Name(2R,4S)-4-(4-acetylpiperazin-1-yl)-2-(4-fluoro-2-methylphenyl)piperidine-1-carboxylic acid
PubChem CID21029349
Molecular FormulaC19H26FN3O3
Molecular Weight363.43 g/mol
Exact Mass363.20
IUPAC Name(2R,4S)-4-(4-acetylpiperazin-1-yl)-2-(4-fluoro-2-methylphenyl)piperidine-1-carboxylic acid
SMILESCC(=O)N1CCN([C@H]2CCN(C(=O)O)[C@@H](c3ccc(F)cc3C)C2)CC1
InChIInChI=1S/C19H26FN3O3/c1-13-11-15(20)3-4-17(13)18-12-16(5-6-23(18)19(25)26)22-9-7-21(8-10-22)14(2)24/h3-4,11,16,18H,5-10,12H2,1-2H3,(H,25,26)/t16-,18+/m0/s1
InChIKeyKMDQRDXBBHPCEY-FUHWJXTLSA-N
XLogP2.48
TPSA64.09 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.43
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

Casopitant
CID 9917021
1-(4-Benzhydrylpiperazin-1-yl)ethanone
CID 885644
(2R,4S)-4-(4-acetylpiperazin-1-yl)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-(4-fluoro-2-methylphenyl)-N-methylpiperidine-1-carboxamide
CID 51002993
(R)-Casopitant
CID 51003178
N-[(4-fluorophenyl)methyl]-N-[1-(2-phenylethyl)piperidin-4-yl]propanamide
CID 164851900
N-[(4-fluorophenyl)methyl]-N-[1-(2-phenylethyl)piperidin-4-yl]acetamide
CID 164851914
N-[(2-fluorophenyl)methyl]-N-[1-(2-phenylethyl)piperidin-4-yl]propanamide
CID 164851890
N-[(3-fluorophenyl)methyl]-N-[1-(2-phenylethyl)piperidin-4-yl]propanamide
CID 164851896
methyl N-[(2R,11bS)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl]-N-methylcarbamate
CID 13560678
ethyl N-[(2R,11bS)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl]-N-methylcarbamate
CID 13560681
2-methylpropyl N-[(2R,11bS)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl]-N-methylcarbamate
CID 14107035
N-[(2R,11bS)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl]-N-methylacetamide
CID 14107038

Frequently Asked Questions

What is the IUPAC name of (2R,4S)-4-(4-acetylpiperazin-1-yl)-2-(4-fluoro-2-methylphenyl)piperidine-1-carboxylic acid?
The IUPAC name of (2R,4S)-4-(4-acetylpiperazin-1-yl)-2-(4-fluoro-2-methylphenyl)piperidine-1-carboxylic acid (CID 21029349) is (2R,4S)-4-(4-acetylpiperazin-1-yl)-2-(4-fluoro-2-methylphenyl)piperidine-1-carboxylic acid.
What is the SMILES notation for (2R,4S)-4-(4-acetylpiperazin-1-yl)-2-(4-fluoro-2-methylphenyl)piperidine-1-carboxylic acid?
The canonical SMILES for (2R,4S)-4-(4-acetylpiperazin-1-yl)-2-(4-fluoro-2-methylphenyl)piperidine-1-carboxylic acid is CC(=O)N1CCN([C@H]2CCN(C(=O)O)[C@@H](c3ccc(F)cc3C)C2)CC1.
What is the InChIKey of (2R,4S)-4-(4-acetylpiperazin-1-yl)-2-(4-fluoro-2-methylphenyl)piperidine-1-carboxylic acid?
The InChIKey is KMDQRDXBBHPCEY-FUHWJXTLSA-N. The full InChI is InChI=1S/C19H26FN3O3/c1-13-11-15(20)3-4-17(13)18-12-16(5-6-23(18)19(25)26)22-9-7-21(8-10-22)14(2)24/h3-4,11,16,18H,5-10,12H2,1-2H3,(H,25,26)/t16-,18+/m0/s1.
What are the key properties of (2R,4S)-4-(4-acetylpiperazin-1-yl)-2-(4-fluoro-2-methylphenyl)piperidine-1-carboxylic acid?
(2R,4S)-4-(4-acetylpiperazin-1-yl)-2-(4-fluoro-2-methylphenyl)piperidine-1-carboxylic acid has a molecular weight of 363.43 g/mol, XLogP of 2.48, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4S)-4-(4-acetylpiperazin-1-yl)-2-(4-fluoro-2-methylphenyl)piperidine-1-carboxylic acid is sourced from PubChem (CID 21029349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).