1-[1-[3-(3-methoxyphenyl)phenyl]piperidin-4-yl]-N-methylpiperidin-4-amine;bis(2,2,2-trifluoroacetic acid)

C28H35F6N3O5 — CID 154887732

IUPAC1-[1-[3-(3-methoxyphenyl)phenyl]piperidin-4-yl]-N-methylpiperidin-4-amine;bis(2,2,2-trifluoroacetic acid)
SMILESCNC1CCN(C2CCN(c3cccc(-c4cccc(OC)c4)c3)CC2)CC1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C24H33N3O.2C2HF3O2/c1-25-21-9-13-26(14-10-21)22-11-15-27(16-12-22)23-7-3-5-19(17-23)20-6-4-8-24(18-20)28-2;2*3-2(4,5)1(6)7/h3-8,17-18,21-22,25H,9-16H2,1-2H3;2*(H,6,7)
InChIKeyIAFMUVAYDXFYRZ-UHFFFAOYSA-N
MW607.59 g/mol
LogP5.28
Rot. Bonds5

About 1-[1-[3-(3-methoxyphenyl)phenyl]piperidin-4-yl]-N-methylpiperidin-4-amine;bis(2,2,2-trifluoroacetic acid)

1-[1-[3-(3-methoxyphenyl)phenyl]piperidin-4-yl]-N-methylpiperidin-4-amine;bis(2,2,2-trifluoroacetic acid) (PubChem CID 154887732) has the molecular formula C28H35F6N3O5 and a molecular weight of 607.59 g/mol. Its IUPAC name is 1-[1-[3-(3-methoxyphenyl)phenyl]piperidin-4-yl]-N-methylpiperidin-4-amine;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name1-[1-[3-(3-methoxyphenyl)phenyl]piperidin-4-yl]-N-methylpiperidin-4-amine;bis(2,2,2-trifluoroacetic acid)
PubChem CID154887732
Molecular FormulaC28H35F6N3O5
Molecular Weight607.59 g/mol
Exact Mass607.25
IUPAC Name1-[1-[3-(3-methoxyphenyl)phenyl]piperidin-4-yl]-N-methylpiperidin-4-amine;bis(2,2,2-trifluoroacetic acid)
SMILESCNC1CCN(C2CCN(c3cccc(-c4cccc(OC)c4)c3)CC2)CC1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C24H33N3O.2C2HF3O2/c1-25-21-9-13-26(14-10-21)22-11-15-27(16-12-22)23-7-3-5-19(17-23)20-6-4-8-24(18-20)28-2;2*3-2(4,5)1(6)7/h3-8,17-18,21-22,25H,9-16H2,1-2H3;2*(H,6,7)
InChIKeyIAFMUVAYDXFYRZ-UHFFFAOYSA-N
XLogP5.28
TPSA102.34 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500607.59
LogP ≤ 55.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

1-[1-(3-methoxyphenyl)piperidin-4-yl]-4-methylpiperazine
CID 123493648
N-[(3R)-1-[1-[3-(3-methylphenyl)phenyl]piperidin-4-yl]pyrrolidin-3-yl]acetamide
CID 30897505
2-[[1-(3-methoxyphenyl)pyrrolidin-3-yl]amino]acetic acid
CID 117004204
2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]aniline;tris(2,2,2-trifluoroacetic acid)
CID 86677522
1-[1-(4-amino-3-methoxyphenyl)piperidin-4-yl]-N-methylpiperidin-4-amine
CID 166656430
(3S)-1-(3-methoxyphenyl)pyrrolidine-3-carboxylic acid
CID 28875723
3-[(3R,4S)-4-(dimethylamino)-1-[1-(3-methoxyphenyl)piperidin-4-yl]piperidin-3-yl]propanoic acid
CID 72863205
[4-(3-methoxyphenyl)phenyl]-[4-(4-methoxypiperidin-1-yl)piperidin-1-yl]methanone
CID 90616349
N-[(3S,4R)-1-[1-(3-methoxyphenyl)piperidin-4-yl]-4-propan-2-ylpyrrolidin-3-yl]acetamide
CID 70776056
N-(1-cyclopropylpiperidin-4-yl)-1-(3-methoxyphenyl)-5-oxopyrrolidine-3-carboxamide
CID 46557750
(2R)-4-[1-[4-(3-methoxyphenyl)phenyl]piperidin-4-yl]-1,2-dimethylpiperazine
CID 95047414
1-[3-(methoxymethyl)phenyl]-N-methylpiperidin-4-amine
CID 54965277

Frequently Asked Questions

What is the IUPAC name of 1-[1-[3-(3-methoxyphenyl)phenyl]piperidin-4-yl]-N-methylpiperidin-4-amine;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of 1-[1-[3-(3-methoxyphenyl)phenyl]piperidin-4-yl]-N-methylpiperidin-4-amine;bis(2,2,2-trifluoroacetic acid) (CID 154887732) is 1-[1-[3-(3-methoxyphenyl)phenyl]piperidin-4-yl]-N-methylpiperidin-4-amine;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for 1-[1-[3-(3-methoxyphenyl)phenyl]piperidin-4-yl]-N-methylpiperidin-4-amine;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for 1-[1-[3-(3-methoxyphenyl)phenyl]piperidin-4-yl]-N-methylpiperidin-4-amine;bis(2,2,2-trifluoroacetic acid) is CNC1CCN(C2CCN(c3cccc(-c4cccc(OC)c4)c3)CC2)CC1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of 1-[1-[3-(3-methoxyphenyl)phenyl]piperidin-4-yl]-N-methylpiperidin-4-amine;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is IAFMUVAYDXFYRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H33N3O.2C2HF3O2/c1-25-21-9-13-26(14-10-21)22-11-15-27(16-12-22)23-7-3-5-19(17-23)20-6-4-8-24(18-20)28-2;2*3-2(4,5)1(6)7/h3-8,17-18,21-22,25H,9-16H2,1-2H3;2*(H,6,7).
What are the key properties of 1-[1-[3-(3-methoxyphenyl)phenyl]piperidin-4-yl]-N-methylpiperidin-4-amine;bis(2,2,2-trifluoroacetic acid)?
1-[1-[3-(3-methoxyphenyl)phenyl]piperidin-4-yl]-N-methylpiperidin-4-amine;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 607.59 g/mol, XLogP of 5.28, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[3-(3-methoxyphenyl)phenyl]piperidin-4-yl]-N-methylpiperidin-4-amine;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 154887732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).