4-[3-[4-[bis(4-fluorophenyl)methyl]piperidin-1-yl]propoxy]aniline;but-2-enedioic acid;hydrate

C31H36F2N2O6 — CID 70392622

IUPAC4-[3-[4-[bis(4-fluorophenyl)methyl]piperidin-1-yl]propoxy]aniline;but-2-enedioic acid;hydrate
SMILESNc1ccc(OCCCN2CCC(C(c3ccc(F)cc3)c3ccc(F)cc3)CC2)cc1.O.O=C(O)C=CC(=O)O
InChIInChI=1S/C27H30F2N2O.C4H4O4.H2O/c28-23-6-2-20(3-7-23)27(21-4-8-24(29)9-5-21)22-14-17-31(18-15-22)16-1-19-32-26-12-10-25(30)11-13-26;5-3(6)1-2-4(7)8;/h2-13,22,27H,1,14-19,30H2;1-2H,(H,5,6)(H,7,8);1H2
InChIKeyUVVKCMCOPBNZCB-UHFFFAOYSA-N
MW570.63 g/mol
LogP4.75
Rot. Bonds10

About 4-[3-[4-[bis(4-fluorophenyl)methyl]piperidin-1-yl]propoxy]aniline;but-2-enedioic acid;hydrate

4-[3-[4-[bis(4-fluorophenyl)methyl]piperidin-1-yl]propoxy]aniline;but-2-enedioic acid;hydrate (PubChem CID 70392622) has the molecular formula C31H36F2N2O6 and a molecular weight of 570.63 g/mol. Its IUPAC name is 4-[3-[4-[bis(4-fluorophenyl)methyl]piperidin-1-yl]propoxy]aniline;but-2-enedioic acid;hydrate.

Molecular Properties

Compound Name4-[3-[4-[bis(4-fluorophenyl)methyl]piperidin-1-yl]propoxy]aniline;but-2-enedioic acid;hydrate
PubChem CID70392622
Molecular FormulaC31H36F2N2O6
Molecular Weight570.63 g/mol
Exact Mass570.25
IUPAC Name4-[3-[4-[bis(4-fluorophenyl)methyl]piperidin-1-yl]propoxy]aniline;but-2-enedioic acid;hydrate
SMILESNc1ccc(OCCCN2CCC(C(c3ccc(F)cc3)c3ccc(F)cc3)CC2)cc1.O.O=C(O)C=CC(=O)O
InChIInChI=1S/C27H30F2N2O.C4H4O4.H2O/c28-23-6-2-20(3-7-23)27(21-4-8-24(29)9-5-21)22-14-17-31(18-15-22)16-1-19-32-26-12-10-25(30)11-13-26;5-3(6)1-2-4(7)8;/h2-13,22,27H,1,14-19,30H2;1-2H,(H,5,6)(H,7,8);1H2
InChIKeyUVVKCMCOPBNZCB-UHFFFAOYSA-N
XLogP4.75
TPSA144.59 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500570.63
LogP ≤ 54.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

1-[4-[3-[4-[bis(4-fluorophenyl)methyl]piperidin-1-yl]propoxy]phenyl]ethanone
CID 14407097
4-[bis(4-fluorophenyl)methyl]-1-(4-phenoxybutyl)piperidine
CID 14407082
N-[4-[3-[4-[bis(4-fluorophenyl)methyl]piperidin-1-yl]propoxy]phenyl]acetamide
CID 14407113
[1-[3-(4-fluorophenoxy)propyl]piperidin-4-yl]-(4-fluorophenyl)methanol
CID 10737302
1-[4-[3-[4-[bis(4-fluorophenyl)methyl]piperidin-1-yl]propoxy]-2-methoxyphenyl]ethanone
CID 15093874
(4-fluorophenyl)-[1-(3-phenoxypropyl)piperidin-4-yl]methanamine;hydrate;dihydrochloride
CID 70082267
1-[4-[3-[4-[(4-fluoroanilino)-(4-fluorophenyl)methyl]piperidin-1-yl]propoxy]phenyl]-2-methylpropan-1-one
CID 19772098
N-cyclopropyl-N-[1-[3-(4-fluorophenoxy)propyl]piperidin-4-yl]propanamide
CID 12050260
4-[bis(4-fluorophenyl)methyl]-1-(2-naphthalen-2-yloxyethyl)piperidine
CID 14407118
[1-[3-(4-fluorophenoxy)propyl]piperidin-4-yl]-(4-fluorophenyl)methanone
CID 14968317
1-[3-(4-fluorophenoxy)propyl]azepane;oxalic acid
CID 2944017
[1-[3-(4-fluorophenoxy)propyl]piperidin-4-yl]methanamine
CID 22390813

Frequently Asked Questions

What is the IUPAC name of 4-[3-[4-[bis(4-fluorophenyl)methyl]piperidin-1-yl]propoxy]aniline;but-2-enedioic acid;hydrate?
The IUPAC name of 4-[3-[4-[bis(4-fluorophenyl)methyl]piperidin-1-yl]propoxy]aniline;but-2-enedioic acid;hydrate (CID 70392622) is 4-[3-[4-[bis(4-fluorophenyl)methyl]piperidin-1-yl]propoxy]aniline;but-2-enedioic acid;hydrate.
What is the SMILES notation for 4-[3-[4-[bis(4-fluorophenyl)methyl]piperidin-1-yl]propoxy]aniline;but-2-enedioic acid;hydrate?
The canonical SMILES for 4-[3-[4-[bis(4-fluorophenyl)methyl]piperidin-1-yl]propoxy]aniline;but-2-enedioic acid;hydrate is Nc1ccc(OCCCN2CCC(C(c3ccc(F)cc3)c3ccc(F)cc3)CC2)cc1.O.O=C(O)C=CC(=O)O.
What is the InChIKey of 4-[3-[4-[bis(4-fluorophenyl)methyl]piperidin-1-yl]propoxy]aniline;but-2-enedioic acid;hydrate?
The InChIKey is UVVKCMCOPBNZCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30F2N2O.C4H4O4.H2O/c28-23-6-2-20(3-7-23)27(21-4-8-24(29)9-5-21)22-14-17-31(18-15-22)16-1-19-32-26-12-10-25(30)11-13-26;5-3(6)1-2-4(7)8;/h2-13,22,27H,1,14-19,30H2;1-2H,(H,5,6)(H,7,8);1H2.
What are the key properties of 4-[3-[4-[bis(4-fluorophenyl)methyl]piperidin-1-yl]propoxy]aniline;but-2-enedioic acid;hydrate?
4-[3-[4-[bis(4-fluorophenyl)methyl]piperidin-1-yl]propoxy]aniline;but-2-enedioic acid;hydrate has a molecular weight of 570.63 g/mol, XLogP of 4.75, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[4-[bis(4-fluorophenyl)methyl]piperidin-1-yl]propoxy]aniline;but-2-enedioic acid;hydrate is sourced from PubChem (CID 70392622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).