methyl N-[(2R)-2-[4-[bis(4-fluorophenyl)methyl]piperazine-1,4-diium-1-yl]propanoyl]carbamate

C22H27F2N3O3+2 — CID 8790786

IUPACmethyl N-[(2R)-2-[4-[bis(4-fluorophenyl)methyl]piperazine-1,4-diium-1-yl]propanoyl]carbamate
SMILESCOC(=O)NC(=O)[C@@H](C)[NH+]1CC[NH+](C(c2ccc(F)cc2)c2ccc(F)cc2)CC1
InChIInChI=1S/C22H25F2N3O3/c1-15(21(28)25-22(29)30-2)26-11-13-27(14-12-26)20(16-3-7-18(23)8-4-16)17-5-9-19(24)10-6-17/h3-10,15,20H,11-14H2,1-2H3,(H,25,28,29)/p+2/t15-/m1/s1
InChIKeyPJTWCXHZMCKMHW-OAHLLOKOSA-P
MW419.47 g/mol
LogP0.11
Rot. Bonds5

About methyl N-[(2R)-2-[4-[bis(4-fluorophenyl)methyl]piperazine-1,4-diium-1-yl]propanoyl]carbamate

methyl N-[(2R)-2-[4-[bis(4-fluorophenyl)methyl]piperazine-1,4-diium-1-yl]propanoyl]carbamate (PubChem CID 8790786) has the molecular formula C22H27F2N3O3+2 and a molecular weight of 419.47 g/mol. Its IUPAC name is methyl N-[(2R)-2-[4-[bis(4-fluorophenyl)methyl]piperazine-1,4-diium-1-yl]propanoyl]carbamate.

Molecular Properties

Compound Namemethyl N-[(2R)-2-[4-[bis(4-fluorophenyl)methyl]piperazine-1,4-diium-1-yl]propanoyl]carbamate
PubChem CID8790786
Molecular FormulaC22H27F2N3O3+2
Molecular Weight419.47 g/mol
Exact Mass419.20
IUPAC Namemethyl N-[(2R)-2-[4-[bis(4-fluorophenyl)methyl]piperazine-1,4-diium-1-yl]propanoyl]carbamate
SMILESCOC(=O)NC(=O)[C@@H](C)[NH+]1CC[NH+](C(c2ccc(F)cc2)c2ccc(F)cc2)CC1
InChIInChI=1S/C22H25F2N3O3/c1-15(21(28)25-22(29)30-2)26-11-13-27(14-12-26)20(16-3-7-18(23)8-4-16)17-5-9-19(24)10-6-17/h3-10,15,20H,11-14H2,1-2H3,(H,25,28,29)/p+2/t15-/m1/s1
InChIKeyPJTWCXHZMCKMHW-OAHLLOKOSA-P
XLogP0.11
TPSA64.28 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.47
LogP ≤ 50.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

methyl N-[(2S)-2-[4-[(5-bromothiophen-2-yl)methyl]piperazine-1,4-diium-1-yl]propanoyl]carbamate
CID 8618234
2-[4-[bis(4-fluorophenyl)methyl]piperazine-1,4-diium-1-yl]-N-[(1S)-1-cyclopropylethyl]acetamide
CID 8790788
ethyl 1-[(2R)-1-(methoxycarbonylamino)-1-oxopropan-2-yl]piperidin-1-ium-4-carboxylate
CID 8772981
[(2S)-1-(methoxycarbonylamino)-1-oxopropan-2-yl] 1-(4-fluorophenyl)cyclopentane-1-carboxylate
CID 8574581
methyl N-[(2R)-2-[4-[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperazin-1-ium-1-yl]propanoyl]carbamate
CID 8687793
(2S)-2-[4-[(4,5-dimethoxy-2-methylphenyl)methyl]piperazine-1,4-diium-1-yl]-N-(4-fluorophenyl)propanamide
CID 8719741
(2S)-N-(2,5-difluorophenyl)-2-pyrrolidin-1-ium-1-ylpropanamide
CID 9274967
(2R)-N-(cyclopentylcarbamoyl)-2-[4-(4-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]propanamide
CID 9493229
(2R)-2-[4-[(4-chlorophenyl)methyl]piperazine-1,4-diium-1-yl]-N-(4-fluorophenyl)propanamide
CID 9389804
(2S)-N-(4-chlorophenyl)-2-[4-[2-(4-fluoroanilino)-2-oxoethyl]piperazine-1,4-diium-1-yl]propanamide
CID 9435995
[(1S)-1-(3,4-difluorophenyl)ethyl]-[(2R)-1-(methoxycarbonylamino)-1-oxopropan-2-yl]azanium
CID 8638799
(2S)-2-(azepan-1-ium-1-yl)-N-(2,4-difluorophenyl)propanamide
CID 9249899

Frequently Asked Questions

What is the IUPAC name of methyl N-[(2R)-2-[4-[bis(4-fluorophenyl)methyl]piperazine-1,4-diium-1-yl]propanoyl]carbamate?
The IUPAC name of methyl N-[(2R)-2-[4-[bis(4-fluorophenyl)methyl]piperazine-1,4-diium-1-yl]propanoyl]carbamate (CID 8790786) is methyl N-[(2R)-2-[4-[bis(4-fluorophenyl)methyl]piperazine-1,4-diium-1-yl]propanoyl]carbamate.
What is the SMILES notation for methyl N-[(2R)-2-[4-[bis(4-fluorophenyl)methyl]piperazine-1,4-diium-1-yl]propanoyl]carbamate?
The canonical SMILES for methyl N-[(2R)-2-[4-[bis(4-fluorophenyl)methyl]piperazine-1,4-diium-1-yl]propanoyl]carbamate is COC(=O)NC(=O)[C@@H](C)[NH+]1CC[NH+](C(c2ccc(F)cc2)c2ccc(F)cc2)CC1.
What is the InChIKey of methyl N-[(2R)-2-[4-[bis(4-fluorophenyl)methyl]piperazine-1,4-diium-1-yl]propanoyl]carbamate?
The InChIKey is PJTWCXHZMCKMHW-OAHLLOKOSA-P. The full InChI is InChI=1S/C22H25F2N3O3/c1-15(21(28)25-22(29)30-2)26-11-13-27(14-12-26)20(16-3-7-18(23)8-4-16)17-5-9-19(24)10-6-17/h3-10,15,20H,11-14H2,1-2H3,(H,25,28,29)/p+2/t15-/m1/s1.
What are the key properties of methyl N-[(2R)-2-[4-[bis(4-fluorophenyl)methyl]piperazine-1,4-diium-1-yl]propanoyl]carbamate?
methyl N-[(2R)-2-[4-[bis(4-fluorophenyl)methyl]piperazine-1,4-diium-1-yl]propanoyl]carbamate has a molecular weight of 419.47 g/mol, XLogP of 0.11, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[(2R)-2-[4-[bis(4-fluorophenyl)methyl]piperazine-1,4-diium-1-yl]propanoyl]carbamate is sourced from PubChem (CID 8790786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).