(2R,3S)-3-(4-chlorophenyl)-1-(furan-2-yl)-2,3-di(piperidin-1-ium-1-yl)propan-1-one

C23H31ClN2O2+2 — CID 6973428

IUPAC(2R,3S)-3-(4-chlorophenyl)-1-(furan-2-yl)-2,3-di(piperidin-1-ium-1-yl)propan-1-one
SMILESO=C(c1ccco1)[C@@H]([C@H](c1ccc(Cl)cc1)[NH+]1CCCCC1)[NH+]1CCCCC1
InChIInChI=1S/C23H29ClN2O2/c24-19-11-9-18(10-12-19)21(25-13-3-1-4-14-25)22(26-15-5-2-6-16-26)23(27)20-8-7-17-28-20/h7-12,17,21-22H,1-6,13-16H2/p+2/t21-,22+/m0/s1
InChIKeyABBUBZLTHBIYDK-FCHUYYIVSA-P
MW402.97 g/mol
LogP2.36
Rot. Bonds6

About (2R,3S)-3-(4-chlorophenyl)-1-(furan-2-yl)-2,3-di(piperidin-1-ium-1-yl)propan-1-one

(2R,3S)-3-(4-chlorophenyl)-1-(furan-2-yl)-2,3-di(piperidin-1-ium-1-yl)propan-1-one (PubChem CID 6973428) has the molecular formula C23H31ClN2O2+2 and a molecular weight of 402.97 g/mol. Its IUPAC name is (2R,3S)-3-(4-chlorophenyl)-1-(furan-2-yl)-2,3-di(piperidin-1-ium-1-yl)propan-1-one.

Molecular Properties

Compound Name(2R,3S)-3-(4-chlorophenyl)-1-(furan-2-yl)-2,3-di(piperidin-1-ium-1-yl)propan-1-one
PubChem CID6973428
Molecular FormulaC23H31ClN2O2+2
Molecular Weight402.97 g/mol
Exact Mass402.21
IUPAC Name(2R,3S)-3-(4-chlorophenyl)-1-(furan-2-yl)-2,3-di(piperidin-1-ium-1-yl)propan-1-one
SMILESO=C(c1ccco1)[C@@H]([C@H](c1ccc(Cl)cc1)[NH+]1CCCCC1)[NH+]1CCCCC1
InChIInChI=1S/C23H29ClN2O2/c24-19-11-9-18(10-12-19)21(25-13-3-1-4-14-25)22(26-15-5-2-6-16-26)23(27)20-8-7-17-28-20/h7-12,17,21-22H,1-6,13-16H2/p+2/t21-,22+/m0/s1
InChIKeyABBUBZLTHBIYDK-FCHUYYIVSA-P
XLogP2.36
TPSA39.09 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.97
LogP ≤ 52.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

(2R,3R)-3-(4-chlorophenyl)-1-(furan-2-yl)-2,3-di(piperidin-1-ium-1-yl)propan-1-one
CID 6973426
(2S,3R)-1-(furan-2-yl)-3-(4-methylphenyl)-2,3-di(morpholin-4-ium-4-yl)propan-1-one
CID 6973435
1-(furan-2-yl)-3-(4-methylphenyl)-2,3-di(morpholin-4-ium-4-yl)propan-1-one
CID 3447347
N-[(R)-(4-chlorophenyl)-cyclopropylmethyl]furan-2-carboxamide
CID 40919026
1,4-bis(furan-2-yl)-2,3-dihydroxybutane-1,4-dione
CID 121014452
[(1S)-1,2-bis(furan-2-yl)-2-oxoethyl] 4-chlorobenzoate
CID 28923982
2-(4-chlorophenyl)-1-(furan-2-yl)ethanone
CID 11096153
1,3-bis(furan-2-yl)-2-methylpropane-1,3-dione
CID 15262340
methyl 2-(4-chlorophenyl)-2-[4-(furan-2-carbonyl)piperazin-1-yl]acetate
CID 43063623
N-[(2S)-2-[4-(dimethylamino)phenyl]-2-pyrrolidin-1-ium-1-ylethyl]furan-2-carboxamide
CID 7496461
[4-[2-(4-chlorophenyl)-2-hydroxyethyl]piperazin-1-yl]-(furan-2-yl)methanone
CID 46445280
(4R)-4-(furan-2-yl)-1-phenyl-4-piperidin-1-ium-1-ylbutan-2-one
CID 7053456

Frequently Asked Questions

What is the IUPAC name of (2R,3S)-3-(4-chlorophenyl)-1-(furan-2-yl)-2,3-di(piperidin-1-ium-1-yl)propan-1-one?
The IUPAC name of (2R,3S)-3-(4-chlorophenyl)-1-(furan-2-yl)-2,3-di(piperidin-1-ium-1-yl)propan-1-one (CID 6973428) is (2R,3S)-3-(4-chlorophenyl)-1-(furan-2-yl)-2,3-di(piperidin-1-ium-1-yl)propan-1-one.
What is the SMILES notation for (2R,3S)-3-(4-chlorophenyl)-1-(furan-2-yl)-2,3-di(piperidin-1-ium-1-yl)propan-1-one?
The canonical SMILES for (2R,3S)-3-(4-chlorophenyl)-1-(furan-2-yl)-2,3-di(piperidin-1-ium-1-yl)propan-1-one is O=C(c1ccco1)[C@@H]([C@H](c1ccc(Cl)cc1)[NH+]1CCCCC1)[NH+]1CCCCC1.
What is the InChIKey of (2R,3S)-3-(4-chlorophenyl)-1-(furan-2-yl)-2,3-di(piperidin-1-ium-1-yl)propan-1-one?
The InChIKey is ABBUBZLTHBIYDK-FCHUYYIVSA-P. The full InChI is InChI=1S/C23H29ClN2O2/c24-19-11-9-18(10-12-19)21(25-13-3-1-4-14-25)22(26-15-5-2-6-16-26)23(27)20-8-7-17-28-20/h7-12,17,21-22H,1-6,13-16H2/p+2/t21-,22+/m0/s1.
What are the key properties of (2R,3S)-3-(4-chlorophenyl)-1-(furan-2-yl)-2,3-di(piperidin-1-ium-1-yl)propan-1-one?
(2R,3S)-3-(4-chlorophenyl)-1-(furan-2-yl)-2,3-di(piperidin-1-ium-1-yl)propan-1-one has a molecular weight of 402.97 g/mol, XLogP of 2.36, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S)-3-(4-chlorophenyl)-1-(furan-2-yl)-2,3-di(piperidin-1-ium-1-yl)propan-1-one is sourced from PubChem (CID 6973428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).