4-[4,4-bis(4-fluorophenyl)butyl]-1-phenylpiperazin-1-ium-1-carboxamide;hydrochloride

C27H31ClF2N3O+ — CID 70515531

IUPAC4-[4,4-bis(4-fluorophenyl)butyl]-1-phenylpiperazin-1-ium-1-carboxamide;hydrochloride
SMILESCl.NC(=O)[N+]1(c2ccccc2)CCN(CCCC(c2ccc(F)cc2)c2ccc(F)cc2)CC1
InChIInChI=1S/C27H29F2N3O.ClH/c28-23-12-8-21(9-13-23)26(22-10-14-24(29)15-11-22)7-4-16-31-17-19-32(20-18-31,27(30)33)25-5-2-1-3-6-25;/h1-3,5-6,8-15,26H,4,7,16-20H2,(H-,30,33);1H/p+1
InChIKeyBWVDTVYDZJXUCH-UHFFFAOYSA-O
MW487.01 g/mol
LogP5.70
Rot. Bonds7

About 4-[4,4-bis(4-fluorophenyl)butyl]-1-phenylpiperazin-1-ium-1-carboxamide;hydrochloride

4-[4,4-bis(4-fluorophenyl)butyl]-1-phenylpiperazin-1-ium-1-carboxamide;hydrochloride (PubChem CID 70515531) has the molecular formula C27H31ClF2N3O+ and a molecular weight of 487.01 g/mol. Its IUPAC name is 4-[4,4-bis(4-fluorophenyl)butyl]-1-phenylpiperazin-1-ium-1-carboxamide;hydrochloride.

Molecular Properties

Compound Name4-[4,4-bis(4-fluorophenyl)butyl]-1-phenylpiperazin-1-ium-1-carboxamide;hydrochloride
PubChem CID70515531
Molecular FormulaC27H31ClF2N3O+
Molecular Weight487.01 g/mol
Exact Mass486.21
IUPAC Name4-[4,4-bis(4-fluorophenyl)butyl]-1-phenylpiperazin-1-ium-1-carboxamide;hydrochloride
SMILESCl.NC(=O)[N+]1(c2ccccc2)CCN(CCCC(c2ccc(F)cc2)c2ccc(F)cc2)CC1
InChIInChI=1S/C27H29F2N3O.ClH/c28-23-12-8-21(9-13-23)26(22-10-14-24(29)15-11-22)7-4-16-31-17-19-32(20-18-31,27(30)33)25-5-2-1-3-6-25;/h1-3,5-6,8-15,26H,4,7,16-20H2,(H-,30,33);1H/p+1
InChIKeyBWVDTVYDZJXUCH-UHFFFAOYSA-O
XLogP5.70
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.01
LogP ≤ 55.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

5-[4,4-bis(4-fluorophenyl)butyl]-1,2,5-triazepane;dihydrochloride
CID 21277222
2-[4-[4,4-bis(4-fluorophenyl)butyl]piperazin-1-yl]pyridine-3-carboxamide
CID 10026785
4-[4,4-bis(4-fluorophenyl)butyl]piperazine-2-carboxamide
CID 14230271
4-[4-[4,4-bis(4-fluorophenyl)butyl]piperazin-1-yl]benzoic acid
CID 22180536
4-[4,4-bis(4-fluorophenyl)butyl]-N-methylpiperazine-1-carboxamide
CID 57059266
benzyl 2-[4-[4,4-bis(4-fluorophenyl)butyl]piperazin-1-yl]pyridine-3-carboxylate;hydrochloride
CID 172792056
4-(benzenesulfonyl)-1-[4,4-bis(4-fluorophenyl)butyl]-3,6-dihydro-2H-pyridine;hydrochloride
CID 22757224
2-[1-[4-[4,4-bis(4-fluorophenyl)butyl]piperazin-1-yl]-3-phenylsulfanylpropan-2-yl]oxyacetic acid
CID 3072774
2-[4-[4,4-bis(4-fluorophenyl)butyl]piperazin-1-yl]ethyl acetate;bis((E)-but-2-enedioic acid)
CID 6446930
3-[4-[4,4-bis(4-fluorophenyl)butyl]piperazin-1-yl]-1,2-benzothiazole
CID 54670950
1-[4-[4,4-bis(4-fluorophenyl)butyl]piperazin-1-yl]-3-(2,6-dimethylphenyl)propan-2-one
CID 134832953
4-[5,5-bis(4-fluorophenyl)pentyl]piperazine-2-carboxamide;hydrate
CID 19828441

Frequently Asked Questions

What is the IUPAC name of 4-[4,4-bis(4-fluorophenyl)butyl]-1-phenylpiperazin-1-ium-1-carboxamide;hydrochloride?
The IUPAC name of 4-[4,4-bis(4-fluorophenyl)butyl]-1-phenylpiperazin-1-ium-1-carboxamide;hydrochloride (CID 70515531) is 4-[4,4-bis(4-fluorophenyl)butyl]-1-phenylpiperazin-1-ium-1-carboxamide;hydrochloride.
What is the SMILES notation for 4-[4,4-bis(4-fluorophenyl)butyl]-1-phenylpiperazin-1-ium-1-carboxamide;hydrochloride?
The canonical SMILES for 4-[4,4-bis(4-fluorophenyl)butyl]-1-phenylpiperazin-1-ium-1-carboxamide;hydrochloride is Cl.NC(=O)[N+]1(c2ccccc2)CCN(CCCC(c2ccc(F)cc2)c2ccc(F)cc2)CC1.
What is the InChIKey of 4-[4,4-bis(4-fluorophenyl)butyl]-1-phenylpiperazin-1-ium-1-carboxamide;hydrochloride?
The InChIKey is BWVDTVYDZJXUCH-UHFFFAOYSA-O. The full InChI is InChI=1S/C27H29F2N3O.ClH/c28-23-12-8-21(9-13-23)26(22-10-14-24(29)15-11-22)7-4-16-31-17-19-32(20-18-31,27(30)33)25-5-2-1-3-6-25;/h1-3,5-6,8-15,26H,4,7,16-20H2,(H-,30,33);1H/p+1.
What are the key properties of 4-[4,4-bis(4-fluorophenyl)butyl]-1-phenylpiperazin-1-ium-1-carboxamide;hydrochloride?
4-[4,4-bis(4-fluorophenyl)butyl]-1-phenylpiperazin-1-ium-1-carboxamide;hydrochloride has a molecular weight of 487.01 g/mol, XLogP of 5.70, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4,4-bis(4-fluorophenyl)butyl]-1-phenylpiperazin-1-ium-1-carboxamide;hydrochloride is sourced from PubChem (CID 70515531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).