ethane;[4-[(3R)-1-(4-fluorophenyl)-3-[3-(4-fluorophenyl)-3-hydroxypropyl]-4-oxoazetidin-2-yl]-3-hydroxyphenyl] 4,4-dimethylpiperazin-4-ium-1-carboxylate

C35H46F2N3O5+ — CID 143466368

IUPACethane;[4-[(3R)-1-(4-fluorophenyl)-3-[3-(4-fluorophenyl)-3-hydroxypropyl]-4-oxoazetidin-2-yl]-3-hydroxyphenyl] 4,4-dimethylpiperazin-4-ium-1-carboxylate
SMILESCC.CC.C[N+]1(C)CCN(C(=O)Oc2ccc(C3[C@@H](CCC(O)c4ccc(F)cc4)C(=O)N3c3ccc(F)cc3)c(O)c2)CC1
InChIInChI=1S/C31H33F2N3O5.2C2H6/c1-36(2)17-15-34(16-18-36)31(40)41-24-11-12-25(28(38)19-24)29-26(13-14-27(37)20-3-5-21(32)6-4-20)30(39)35(29)23-9-7-22(33)8-10-23;2*1-2/h3-12,19,26-27,29,37H,13-18H2,1-2H3;2*1-2H3/p+1/t26-,27?,29?;;/m1../s1
InChIKeyHTHHFXWZSLHHIY-WWMNWPPLSA-O
MW626.77 g/mol
LogP6.83
Rot. Bonds7

About ethane;[4-[(3R)-1-(4-fluorophenyl)-3-[3-(4-fluorophenyl)-3-hydroxypropyl]-4-oxoazetidin-2-yl]-3-hydroxyphenyl] 4,4-dimethylpiperazin-4-ium-1-carboxylate

ethane;[4-[(3R)-1-(4-fluorophenyl)-3-[3-(4-fluorophenyl)-3-hydroxypropyl]-4-oxoazetidin-2-yl]-3-hydroxyphenyl] 4,4-dimethylpiperazin-4-ium-1-carboxylate (PubChem CID 143466368) has the molecular formula C35H46F2N3O5+ and a molecular weight of 626.77 g/mol. Its IUPAC name is ethane;[4-[(3R)-1-(4-fluorophenyl)-3-[3-(4-fluorophenyl)-3-hydroxypropyl]-4-oxoazetidin-2-yl]-3-hydroxyphenyl] 4,4-dimethylpiperazin-4-ium-1-carboxylate.

Molecular Properties

Compound Nameethane;[4-[(3R)-1-(4-fluorophenyl)-3-[3-(4-fluorophenyl)-3-hydroxypropyl]-4-oxoazetidin-2-yl]-3-hydroxyphenyl] 4,4-dimethylpiperazin-4-ium-1-carboxylate
PubChem CID143466368
Molecular FormulaC35H46F2N3O5+
Molecular Weight626.77 g/mol
Exact Mass626.34
IUPAC Nameethane;[4-[(3R)-1-(4-fluorophenyl)-3-[3-(4-fluorophenyl)-3-hydroxypropyl]-4-oxoazetidin-2-yl]-3-hydroxyphenyl] 4,4-dimethylpiperazin-4-ium-1-carboxylate
SMILESCC.CC.C[N+]1(C)CCN(C(=O)Oc2ccc(C3[C@@H](CCC(O)c4ccc(F)cc4)C(=O)N3c3ccc(F)cc3)c(O)c2)CC1
InChIInChI=1S/C31H33F2N3O5.2C2H6/c1-36(2)17-15-34(16-18-36)31(40)41-24-11-12-25(28(38)19-24)29-26(13-14-27(37)20-3-5-21(32)6-4-20)30(39)35(29)23-9-7-22(33)8-10-23;2*1-2/h3-12,19,26-27,29,37H,13-18H2,1-2H3;2*1-2H3/p+1/t26-,27?,29?;;/m1../s1
InChIKeyHTHHFXWZSLHHIY-WWMNWPPLSA-O
XLogP6.83
TPSA90.31 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500626.77
LogP ≤ 56.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

[4-[(3R)-1-(4-fluorophenyl)-3-[3-(4-fluorophenyl)-3-hydroxypropyl]-4-oxoazetidin-2-yl]-3-hydroxyphenyl] 4,4-dimethylpiperazin-4-ium-1-carboxylate
CID 143466369
[4-[(2S,3R)-1-(4-fluorophenyl)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-4-oxoazetidin-2-yl]-3-hydroxyphenyl]methyl 4,4-dimethylpiperazin-4-ium-1-carboxylate
CID 16736913
(4S)-4-[4-[[4-(bromomethyl)phenyl]methoxy]-2-hydroxyphenyl]-1-(4-fluorophenyl)-3-[3-(4-fluorophenyl)-3-hydroxypropyl]azetidin-2-one
CID 143466365
4-[1-(4-fluorophenyl)-3-[3-(4-fluorophenyl)-3-hydroxypropyl]-4-oxoazetidin-2-yl]-3-hydroxybenzamide
CID 69255862
4-[2-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)acetyl]-N-[[4-[(2S,3R)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-2-(2-hydroxy-4-methoxyphenyl)-4-oxoazetidin-1-yl]phenyl]methyl]piperazine-1-carboxamide chloride
CID 159529382
(4S)-1-(4-fluorophenyl)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-4-[2-hydroxy-4-(4-imidazol-1-ylbutoxy)phenyl]azetidin-2-one
CID 59839605
(2,5-dihydroxypyrrol-1-yl) N-[[4-[(2S,3R)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-2-(2-hydroxy-4-methoxyphenyl)-4-oxoazetidin-1-yl]phenyl]methyl]carbamate
CID 91046310
[4-[(2S,3R)-1-(4-fluorophenyl)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-4-oxoazetidin-2-yl]-3-hydroxyphenyl]methyl 2-(1-methylpyridin-1-ium-4-yl)acetate
CID 16736917
(3R,4S)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-4-(2-hydroxy-4-phenylphenyl)-1-phenylazetidin-2-one
CID 141160315
4-[2-(4-ethylpiperazin-1-ium-1-yl)acetyl]-N-[[4-[(2S,3R)-3-[3-(4-fluorophenyl)-3-hydroxypropyl]-2-(2-hydroxy-4-methoxyphenyl)-4-oxoazetidin-1-yl]phenyl]methyl]piperazine-1-carboxamide
CID 143466397
N-[4-[(2S,3R)-1-(4-fluorophenyl)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-4-oxoazetidin-2-yl]-3-hydroxyphenyl]sulfamate
CID 59839642
(3R,4S)-1-(4-fluorophenyl)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-4-(4-propan-2-yloxyphenyl)azetidin-2-one
CID 176855825

Frequently Asked Questions

What is the IUPAC name of ethane;[4-[(3R)-1-(4-fluorophenyl)-3-[3-(4-fluorophenyl)-3-hydroxypropyl]-4-oxoazetidin-2-yl]-3-hydroxyphenyl] 4,4-dimethylpiperazin-4-ium-1-carboxylate?
The IUPAC name of ethane;[4-[(3R)-1-(4-fluorophenyl)-3-[3-(4-fluorophenyl)-3-hydroxypropyl]-4-oxoazetidin-2-yl]-3-hydroxyphenyl] 4,4-dimethylpiperazin-4-ium-1-carboxylate (CID 143466368) is ethane;[4-[(3R)-1-(4-fluorophenyl)-3-[3-(4-fluorophenyl)-3-hydroxypropyl]-4-oxoazetidin-2-yl]-3-hydroxyphenyl] 4,4-dimethylpiperazin-4-ium-1-carboxylate.
What is the SMILES notation for ethane;[4-[(3R)-1-(4-fluorophenyl)-3-[3-(4-fluorophenyl)-3-hydroxypropyl]-4-oxoazetidin-2-yl]-3-hydroxyphenyl] 4,4-dimethylpiperazin-4-ium-1-carboxylate?
The canonical SMILES for ethane;[4-[(3R)-1-(4-fluorophenyl)-3-[3-(4-fluorophenyl)-3-hydroxypropyl]-4-oxoazetidin-2-yl]-3-hydroxyphenyl] 4,4-dimethylpiperazin-4-ium-1-carboxylate is CC.CC.C[N+]1(C)CCN(C(=O)Oc2ccc(C3[C@@H](CCC(O)c4ccc(F)cc4)C(=O)N3c3ccc(F)cc3)c(O)c2)CC1.
What is the InChIKey of ethane;[4-[(3R)-1-(4-fluorophenyl)-3-[3-(4-fluorophenyl)-3-hydroxypropyl]-4-oxoazetidin-2-yl]-3-hydroxyphenyl] 4,4-dimethylpiperazin-4-ium-1-carboxylate?
The InChIKey is HTHHFXWZSLHHIY-WWMNWPPLSA-O. The full InChI is InChI=1S/C31H33F2N3O5.2C2H6/c1-36(2)17-15-34(16-18-36)31(40)41-24-11-12-25(28(38)19-24)29-26(13-14-27(37)20-3-5-21(32)6-4-20)30(39)35(29)23-9-7-22(33)8-10-23;2*1-2/h3-12,19,26-27,29,37H,13-18H2,1-2H3;2*1-2H3/p+1/t26-,27?,29?;;/m1../s1.
What are the key properties of ethane;[4-[(3R)-1-(4-fluorophenyl)-3-[3-(4-fluorophenyl)-3-hydroxypropyl]-4-oxoazetidin-2-yl]-3-hydroxyphenyl] 4,4-dimethylpiperazin-4-ium-1-carboxylate?
ethane;[4-[(3R)-1-(4-fluorophenyl)-3-[3-(4-fluorophenyl)-3-hydroxypropyl]-4-oxoazetidin-2-yl]-3-hydroxyphenyl] 4,4-dimethylpiperazin-4-ium-1-carboxylate has a molecular weight of 626.77 g/mol, XLogP of 6.83, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;[4-[(3R)-1-(4-fluorophenyl)-3-[3-(4-fluorophenyl)-3-hydroxypropyl]-4-oxoazetidin-2-yl]-3-hydroxyphenyl] 4,4-dimethylpiperazin-4-ium-1-carboxylate is sourced from PubChem (CID 143466368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).