[4-[5-(aminomethyl)-2-chlorophenyl]piperidin-1-yl]-[1-(2-methoxyethyl)-7-(trifluoromethoxy)indol-3-yl]methanone;hydrochloride

C25H28Cl2F3N3O3 — CID 162316904

IUPAC[4-[5-(aminomethyl)-2-chlorophenyl]piperidin-1-yl]-[1-(2-methoxyethyl)-7-(trifluoromethoxy)indol-3-yl]methanone;hydrochloride
SMILESCOCCn1cc(C(=O)N2CCC(c3cc(CN)ccc3Cl)CC2)c2cccc(OC(F)(F)F)c21.Cl
InChIInChI=1S/C25H27ClF3N3O3.ClH/c1-34-12-11-32-15-20(18-3-2-4-22(23(18)32)35-25(27,28)29)24(33)31-9-7-17(8-10-31)19-13-16(14-30)5-6-21(19)26;/h2-6,13,15,17H,7-12,14,30H2,1H3;1H
InChIKeyZIOSYEVMKPBRCE-UHFFFAOYSA-N
MW546.42 g/mol
LogP5.74
Rot. Bonds7

About [4-[5-(aminomethyl)-2-chlorophenyl]piperidin-1-yl]-[1-(2-methoxyethyl)-7-(trifluoromethoxy)indol-3-yl]methanone;hydrochloride

[4-[5-(aminomethyl)-2-chlorophenyl]piperidin-1-yl]-[1-(2-methoxyethyl)-7-(trifluoromethoxy)indol-3-yl]methanone;hydrochloride (PubChem CID 162316904) has the molecular formula C25H28Cl2F3N3O3 and a molecular weight of 546.42 g/mol. Its IUPAC name is [4-[5-(aminomethyl)-2-chlorophenyl]piperidin-1-yl]-[1-(2-methoxyethyl)-7-(trifluoromethoxy)indol-3-yl]methanone;hydrochloride.

Molecular Properties

Compound Name[4-[5-(aminomethyl)-2-chlorophenyl]piperidin-1-yl]-[1-(2-methoxyethyl)-7-(trifluoromethoxy)indol-3-yl]methanone;hydrochloride
PubChem CID162316904
Molecular FormulaC25H28Cl2F3N3O3
Molecular Weight546.42 g/mol
Exact Mass545.15
IUPAC Name[4-[5-(aminomethyl)-2-chlorophenyl]piperidin-1-yl]-[1-(2-methoxyethyl)-7-(trifluoromethoxy)indol-3-yl]methanone;hydrochloride
SMILESCOCCn1cc(C(=O)N2CCC(c3cc(CN)ccc3Cl)CC2)c2cccc(OC(F)(F)F)c21.Cl
InChIInChI=1S/C25H27ClF3N3O3.ClH/c1-34-12-11-32-15-20(18-3-2-4-22(23(18)32)35-25(27,28)29)24(33)31-9-7-17(8-10-31)19-13-16(14-30)5-6-21(19)26;/h2-6,13,15,17H,7-12,14,30H2,1H3;1H
InChIKeyZIOSYEVMKPBRCE-UHFFFAOYSA-N
XLogP5.74
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.42
LogP ≤ 55.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [4-[5-(aminomethyl)-2-chlorophenyl]piperidin-1-yl]-[1-(2-methoxyethyl)-7-(trifluoromethoxy)indol-3-yl]methanone;hydrochloride?
The IUPAC name of [4-[5-(aminomethyl)-2-chlorophenyl]piperidin-1-yl]-[1-(2-methoxyethyl)-7-(trifluoromethoxy)indol-3-yl]methanone;hydrochloride (CID 162316904) is [4-[5-(aminomethyl)-2-chlorophenyl]piperidin-1-yl]-[1-(2-methoxyethyl)-7-(trifluoromethoxy)indol-3-yl]methanone;hydrochloride.
What is the SMILES notation for [4-[5-(aminomethyl)-2-chlorophenyl]piperidin-1-yl]-[1-(2-methoxyethyl)-7-(trifluoromethoxy)indol-3-yl]methanone;hydrochloride?
The canonical SMILES for [4-[5-(aminomethyl)-2-chlorophenyl]piperidin-1-yl]-[1-(2-methoxyethyl)-7-(trifluoromethoxy)indol-3-yl]methanone;hydrochloride is COCCn1cc(C(=O)N2CCC(c3cc(CN)ccc3Cl)CC2)c2cccc(OC(F)(F)F)c21.Cl.
What is the InChIKey of [4-[5-(aminomethyl)-2-chlorophenyl]piperidin-1-yl]-[1-(2-methoxyethyl)-7-(trifluoromethoxy)indol-3-yl]methanone;hydrochloride?
The InChIKey is ZIOSYEVMKPBRCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27ClF3N3O3.ClH/c1-34-12-11-32-15-20(18-3-2-4-22(23(18)32)35-25(27,28)29)24(33)31-9-7-17(8-10-31)19-13-16(14-30)5-6-21(19)26;/h2-6,13,15,17H,7-12,14,30H2,1H3;1H.
What are the key properties of [4-[5-(aminomethyl)-2-chlorophenyl]piperidin-1-yl]-[1-(2-methoxyethyl)-7-(trifluoromethoxy)indol-3-yl]methanone;hydrochloride?
[4-[5-(aminomethyl)-2-chlorophenyl]piperidin-1-yl]-[1-(2-methoxyethyl)-7-(trifluoromethoxy)indol-3-yl]methanone;hydrochloride has a molecular weight of 546.42 g/mol, XLogP of 5.74, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[5-(aminomethyl)-2-chlorophenyl]piperidin-1-yl]-[1-(2-methoxyethyl)-7-(trifluoromethoxy)indol-3-yl]methanone;hydrochloride is sourced from PubChem (CID 162316904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).