[4-[5-(aminomethyl)-2-fluorophenyl]piperidin-1-yl]-[4-fluoro-1-[2-(trifluoromethoxy)ethyl]indol-3-yl]methanone;hydrochloride

C24H25ClF5N3O2 — CID 87327042

IUPAC[4-[5-(aminomethyl)-2-fluorophenyl]piperidin-1-yl]-[4-fluoro-1-[2-(trifluoromethoxy)ethyl]indol-3-yl]methanone;hydrochloride
SMILESCl.NCc1ccc(F)c(C2CCN(C(=O)c3cn(CCOC(F)(F)F)c4cccc(F)c34)CC2)c1
InChIInChI=1S/C24H24F5N3O2.ClH/c25-19-5-4-15(13-30)12-17(19)16-6-8-31(9-7-16)23(33)18-14-32(10-11-34-24(27,28)29)21-3-1-2-20(26)22(18)21;/h1-5,12,14,16H,6-11,13,30H2;1H
InChIKeyIRFJYYVPWQSFDO-UHFFFAOYSA-N
MW517.93 g/mol
LogP5.36
Rot. Bonds6

About [4-[5-(aminomethyl)-2-fluorophenyl]piperidin-1-yl]-[4-fluoro-1-[2-(trifluoromethoxy)ethyl]indol-3-yl]methanone;hydrochloride

[4-[5-(aminomethyl)-2-fluorophenyl]piperidin-1-yl]-[4-fluoro-1-[2-(trifluoromethoxy)ethyl]indol-3-yl]methanone;hydrochloride (PubChem CID 87327042) has the molecular formula C24H25ClF5N3O2 and a molecular weight of 517.93 g/mol. Its IUPAC name is [4-[5-(aminomethyl)-2-fluorophenyl]piperidin-1-yl]-[4-fluoro-1-[2-(trifluoromethoxy)ethyl]indol-3-yl]methanone;hydrochloride.

Molecular Properties

Compound Name[4-[5-(aminomethyl)-2-fluorophenyl]piperidin-1-yl]-[4-fluoro-1-[2-(trifluoromethoxy)ethyl]indol-3-yl]methanone;hydrochloride
PubChem CID87327042
Molecular FormulaC24H25ClF5N3O2
Molecular Weight517.93 g/mol
Exact Mass517.16
IUPAC Name[4-[5-(aminomethyl)-2-fluorophenyl]piperidin-1-yl]-[4-fluoro-1-[2-(trifluoromethoxy)ethyl]indol-3-yl]methanone;hydrochloride
SMILESCl.NCc1ccc(F)c(C2CCN(C(=O)c3cn(CCOC(F)(F)F)c4cccc(F)c34)CC2)c1
InChIInChI=1S/C24H24F5N3O2.ClH/c25-19-5-4-15(13-30)12-17(19)16-6-8-31(9-7-16)23(33)18-14-32(10-11-34-24(27,28)29)21-3-1-2-20(26)22(18)21;/h1-5,12,14,16H,6-11,13,30H2;1H
InChIKeyIRFJYYVPWQSFDO-UHFFFAOYSA-N
XLogP5.36
TPSA60.49 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.93
LogP ≤ 55.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[4-[5-(aminomethyl)-2-fluorophenyl]piperidine-1-carbonyl]-1-(2-methoxyethyl)-N,N-dimethylindole-4-carboxamide
CID 50898456
N-[3-[4-[5-(aminomethyl)-2-fluorophenyl]piperidine-1-carbonyl]-1-(2-methoxyethyl)indol-4-yl]oxane-4-carboxamide
CID 67261737
[4-[5-(aminomethyl)-2-fluorophenyl]piperidin-1-yl]-[1-(2-phenylethyl)indol-3-yl]methanone
CID 67255402
[4-[5-(aminomethyl)-2-fluorophenyl]piperidin-1-yl]-[1-(2-pyridin-2-ylethyl)indol-3-yl]methanone
CID 53258378
[4-[5-(aminomethyl)-2-fluorophenyl]piperidin-1-yl]-[5,6-dimethoxy-1-(2-methoxyethyl)indol-3-yl]methanone
CID 66973708
[4-[5-(aminomethyl)-2-fluorophenyl]piperidin-1-yl]-[1-(2-pyridin-4-ylethyl)indol-3-yl]methanone
CID 67257983
2,2,2-trifluoro-N-[[4-fluoro-3-[1-[7-methyl-1-[2-(trifluoromethoxy)ethyl]indole-3-carbonyl]piperidin-4-yl]phenyl]methyl]acetamide
CID 86671639
[4-[5-(aminomethyl)-2-fluorophenyl]piperidin-1-yl]-[1-(2-ethoxyethyl)pyrrolo[3,2-c]pyridin-3-yl]methanone
CID 53258776
[4-[5-(aminomethyl)-2-fluorophenyl]piperidin-1-yl]-[1-(2-methoxyethyl)indol-2-yl]methanone
CID 163426764
[4-[5-(aminomethyl)-2-chlorophenyl]piperidin-1-yl]-[1-(2-methoxyethyl)-7-(trifluoromethoxy)indol-3-yl]methanone;hydrochloride
CID 162316904
[4-[5-(aminomethyl)-2-fluorophenyl]piperidin-1-yl]-[1-(1-phenylethyl)indol-3-yl]methanone
CID 172751087
[4-[5-(aminomethyl)-2-fluorophenyl]piperidin-1-yl]-[7-methyl-1-(3-phenylpropyl)indol-3-yl]methanone
CID 53258372

Frequently Asked Questions

What is the IUPAC name of [4-[5-(aminomethyl)-2-fluorophenyl]piperidin-1-yl]-[4-fluoro-1-[2-(trifluoromethoxy)ethyl]indol-3-yl]methanone;hydrochloride?
The IUPAC name of [4-[5-(aminomethyl)-2-fluorophenyl]piperidin-1-yl]-[4-fluoro-1-[2-(trifluoromethoxy)ethyl]indol-3-yl]methanone;hydrochloride (CID 87327042) is [4-[5-(aminomethyl)-2-fluorophenyl]piperidin-1-yl]-[4-fluoro-1-[2-(trifluoromethoxy)ethyl]indol-3-yl]methanone;hydrochloride.
What is the SMILES notation for [4-[5-(aminomethyl)-2-fluorophenyl]piperidin-1-yl]-[4-fluoro-1-[2-(trifluoromethoxy)ethyl]indol-3-yl]methanone;hydrochloride?
The canonical SMILES for [4-[5-(aminomethyl)-2-fluorophenyl]piperidin-1-yl]-[4-fluoro-1-[2-(trifluoromethoxy)ethyl]indol-3-yl]methanone;hydrochloride is Cl.NCc1ccc(F)c(C2CCN(C(=O)c3cn(CCOC(F)(F)F)c4cccc(F)c34)CC2)c1.
What is the InChIKey of [4-[5-(aminomethyl)-2-fluorophenyl]piperidin-1-yl]-[4-fluoro-1-[2-(trifluoromethoxy)ethyl]indol-3-yl]methanone;hydrochloride?
The InChIKey is IRFJYYVPWQSFDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24F5N3O2.ClH/c25-19-5-4-15(13-30)12-17(19)16-6-8-31(9-7-16)23(33)18-14-32(10-11-34-24(27,28)29)21-3-1-2-20(26)22(18)21;/h1-5,12,14,16H,6-11,13,30H2;1H.
What are the key properties of [4-[5-(aminomethyl)-2-fluorophenyl]piperidin-1-yl]-[4-fluoro-1-[2-(trifluoromethoxy)ethyl]indol-3-yl]methanone;hydrochloride?
[4-[5-(aminomethyl)-2-fluorophenyl]piperidin-1-yl]-[4-fluoro-1-[2-(trifluoromethoxy)ethyl]indol-3-yl]methanone;hydrochloride has a molecular weight of 517.93 g/mol, XLogP of 5.36, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[5-(aminomethyl)-2-fluorophenyl]piperidin-1-yl]-[4-fluoro-1-[2-(trifluoromethoxy)ethyl]indol-3-yl]methanone;hydrochloride is sourced from PubChem (CID 87327042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).