[4-[(2S)-3-[bis(4-chlorophenyl)methoxy]-2-hydroxypropyl]piperazin-1-yl]-(furan-2-yl)methanone

C25H26Cl2N2O4 — CID 25359245

IUPAC[4-[(2S)-3-[bis(4-chlorophenyl)methoxy]-2-hydroxypropyl]piperazin-1-yl]-(furan-2-yl)methanone
SMILESO=C(c1ccco1)N1CCN(C[C@H](O)COC(c2ccc(Cl)cc2)c2ccc(Cl)cc2)CC1
InChIInChI=1S/C25H26Cl2N2O4/c26-20-7-3-18(4-8-20)24(19-5-9-21(27)10-6-19)33-17-22(30)16-28-11-13-29(14-12-28)25(31)23-2-1-15-32-23/h1-10,15,22,24,30H,11-14,16-17H2/t22-/m0/s1
InChIKeyUHBDYBANODMKLT-QFIPXVFZSA-N
MW489.40 g/mol
LogP4.51
Rot. Bonds8

About [4-[(2S)-3-[bis(4-chlorophenyl)methoxy]-2-hydroxypropyl]piperazin-1-yl]-(furan-2-yl)methanone

[4-[(2S)-3-[bis(4-chlorophenyl)methoxy]-2-hydroxypropyl]piperazin-1-yl]-(furan-2-yl)methanone (PubChem CID 25359245) has the molecular formula C25H26Cl2N2O4 and a molecular weight of 489.40 g/mol. Its IUPAC name is [4-[(2S)-3-[bis(4-chlorophenyl)methoxy]-2-hydroxypropyl]piperazin-1-yl]-(furan-2-yl)methanone.

Molecular Properties

Compound Name[4-[(2S)-3-[bis(4-chlorophenyl)methoxy]-2-hydroxypropyl]piperazin-1-yl]-(furan-2-yl)methanone
PubChem CID25359245
Molecular FormulaC25H26Cl2N2O4
Molecular Weight489.40 g/mol
Exact Mass488.13
IUPAC Name[4-[(2S)-3-[bis(4-chlorophenyl)methoxy]-2-hydroxypropyl]piperazin-1-yl]-(furan-2-yl)methanone
SMILESO=C(c1ccco1)N1CCN(C[C@H](O)COC(c2ccc(Cl)cc2)c2ccc(Cl)cc2)CC1
InChIInChI=1S/C25H26Cl2N2O4/c26-20-7-3-18(4-8-20)24(19-5-9-21(27)10-6-19)33-17-22(30)16-28-11-13-29(14-12-28)25(31)23-2-1-15-32-23/h1-10,15,22,24,30H,11-14,16-17H2/t22-/m0/s1
InChIKeyUHBDYBANODMKLT-QFIPXVFZSA-N
XLogP4.51
TPSA66.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.40
LogP ≤ 54.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[4-[2-(4-chlorophenyl)-2-hydroxyethyl]piperazin-1-yl]-(furan-2-yl)methanone
CID 46445280
[4-[(2S)-3-ethoxy-2-hydroxypropyl]piperazin-1-yl]-(furan-2-yl)methanone
CID 95347650
[4-[2-(3,4-difluorophenyl)-2-hydroxyethyl]piperazin-1-yl]-(furan-2-yl)methanone
CID 110897183
(2S)-1-[bis(4-chlorophenyl)methoxy]-3-piperidin-1-ylpropan-2-ol
CID 2321616
(2S)-1-[bis(4-chlorophenyl)methoxy]-3-(4-ethylpiperazin-1-yl)propan-2-ol
CID 7746000
furan-2-yl-[4-[(2S)-2-hydroxy-3-(thiophen-2-ylmethoxy)propyl]piperazin-1-yl]methanone
CID 2359522
furan-2-yl-[4-[(2R)-2-hydroxy-3,3-dimethylbutyl]piperazin-1-yl]methanone
CID 95344609
furan-2-yl-[4-(2-methylpropyl)piperazin-1-yl]methanone
CID 21026314
methyl 2-(4-chlorophenyl)-2-[4-(furan-2-carbonyl)piperazin-1-yl]acetate
CID 43063623
(2R)-1-(4-benzhydrylpiperazin-1-yl)-3-[bis(4-chlorophenyl)methoxy]propan-2-ol
CID 98291992
1-(4-chlorophenyl)-2-[4-(furan-2-carbonyl)piperazin-1-yl]ethanone
CID 110358782
[4-[2-(4-chlorophenoxy)ethyl]piperazin-1-yl]-(furan-2-yl)methanone
CID 78789988

Frequently Asked Questions

What is the IUPAC name of [4-[(2S)-3-[bis(4-chlorophenyl)methoxy]-2-hydroxypropyl]piperazin-1-yl]-(furan-2-yl)methanone?
The IUPAC name of [4-[(2S)-3-[bis(4-chlorophenyl)methoxy]-2-hydroxypropyl]piperazin-1-yl]-(furan-2-yl)methanone (CID 25359245) is [4-[(2S)-3-[bis(4-chlorophenyl)methoxy]-2-hydroxypropyl]piperazin-1-yl]-(furan-2-yl)methanone.
What is the SMILES notation for [4-[(2S)-3-[bis(4-chlorophenyl)methoxy]-2-hydroxypropyl]piperazin-1-yl]-(furan-2-yl)methanone?
The canonical SMILES for [4-[(2S)-3-[bis(4-chlorophenyl)methoxy]-2-hydroxypropyl]piperazin-1-yl]-(furan-2-yl)methanone is O=C(c1ccco1)N1CCN(C[C@H](O)COC(c2ccc(Cl)cc2)c2ccc(Cl)cc2)CC1.
What is the InChIKey of [4-[(2S)-3-[bis(4-chlorophenyl)methoxy]-2-hydroxypropyl]piperazin-1-yl]-(furan-2-yl)methanone?
The InChIKey is UHBDYBANODMKLT-QFIPXVFZSA-N. The full InChI is InChI=1S/C25H26Cl2N2O4/c26-20-7-3-18(4-8-20)24(19-5-9-21(27)10-6-19)33-17-22(30)16-28-11-13-29(14-12-28)25(31)23-2-1-15-32-23/h1-10,15,22,24,30H,11-14,16-17H2/t22-/m0/s1.
What are the key properties of [4-[(2S)-3-[bis(4-chlorophenyl)methoxy]-2-hydroxypropyl]piperazin-1-yl]-(furan-2-yl)methanone?
[4-[(2S)-3-[bis(4-chlorophenyl)methoxy]-2-hydroxypropyl]piperazin-1-yl]-(furan-2-yl)methanone has a molecular weight of 489.40 g/mol, XLogP of 4.51, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(2S)-3-[bis(4-chlorophenyl)methoxy]-2-hydroxypropyl]piperazin-1-yl]-(furan-2-yl)methanone is sourced from PubChem (CID 25359245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).