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

C25H27Cl2F4N3O3 — CID 50925365

IUPAC[4-[5-(aminomethyl)-2-fluorophenyl]piperidin-1-yl]-[4-chloro-1-(2-methoxyethyl)-7-(trifluoromethoxy)indol-3-yl]methanone;hydrochloride
SMILESCOCCn1cc(C(=O)N2CCC(c3cc(CN)ccc3F)CC2)c2c(Cl)ccc(OC(F)(F)F)c21.Cl
InChIInChI=1S/C25H26ClF4N3O3.ClH/c1-35-11-10-33-14-18(22-19(26)3-5-21(23(22)33)36-25(28,29)30)24(34)32-8-6-16(7-9-32)17-12-15(13-31)2-4-20(17)27;/h2-5,12,14,16H,6-11,13,31H2,1H3;1H
InChIKeyFFIPUGRDDCJHRG-UHFFFAOYSA-N
MW564.41 g/mol
LogP5.88
Rot. Bonds7

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

[4-[5-(aminomethyl)-2-fluorophenyl]piperidin-1-yl]-[4-chloro-1-(2-methoxyethyl)-7-(trifluoromethoxy)indol-3-yl]methanone;hydrochloride (PubChem CID 50925365) has the molecular formula C25H27Cl2F4N3O3 and a molecular weight of 564.41 g/mol. Its IUPAC name is [4-[5-(aminomethyl)-2-fluorophenyl]piperidin-1-yl]-[4-chloro-1-(2-methoxyethyl)-7-(trifluoromethoxy)indol-3-yl]methanone;hydrochloride.

Molecular Properties

Compound Name[4-[5-(aminomethyl)-2-fluorophenyl]piperidin-1-yl]-[4-chloro-1-(2-methoxyethyl)-7-(trifluoromethoxy)indol-3-yl]methanone;hydrochloride
PubChem CID50925365
Molecular FormulaC25H27Cl2F4N3O3
Molecular Weight564.41 g/mol
Exact Mass563.14
IUPAC Name[4-[5-(aminomethyl)-2-fluorophenyl]piperidin-1-yl]-[4-chloro-1-(2-methoxyethyl)-7-(trifluoromethoxy)indol-3-yl]methanone;hydrochloride
SMILESCOCCn1cc(C(=O)N2CCC(c3cc(CN)ccc3F)CC2)c2c(Cl)ccc(OC(F)(F)F)c21.Cl
InChIInChI=1S/C25H26ClF4N3O3.ClH/c1-35-11-10-33-14-18(22-19(26)3-5-21(23(22)33)36-25(28,29)30)24(34)32-8-6-16(7-9-32)17-12-15(13-31)2-4-20(17)27;/h2-5,12,14,16H,6-11,13,31H2,1H3;1H
InChIKeyFFIPUGRDDCJHRG-UHFFFAOYSA-N
XLogP5.88
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.41
LogP ≤ 55.88
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-fluorophenyl]piperidin-1-yl]-[4-chloro-1-(2-methoxyethyl)-7-(trifluoromethoxy)indol-3-yl]methanone;hydrochloride?
The IUPAC name of [4-[5-(aminomethyl)-2-fluorophenyl]piperidin-1-yl]-[4-chloro-1-(2-methoxyethyl)-7-(trifluoromethoxy)indol-3-yl]methanone;hydrochloride (CID 50925365) is [4-[5-(aminomethyl)-2-fluorophenyl]piperidin-1-yl]-[4-chloro-1-(2-methoxyethyl)-7-(trifluoromethoxy)indol-3-yl]methanone;hydrochloride.
What is the SMILES notation for [4-[5-(aminomethyl)-2-fluorophenyl]piperidin-1-yl]-[4-chloro-1-(2-methoxyethyl)-7-(trifluoromethoxy)indol-3-yl]methanone;hydrochloride?
The canonical SMILES for [4-[5-(aminomethyl)-2-fluorophenyl]piperidin-1-yl]-[4-chloro-1-(2-methoxyethyl)-7-(trifluoromethoxy)indol-3-yl]methanone;hydrochloride is COCCn1cc(C(=O)N2CCC(c3cc(CN)ccc3F)CC2)c2c(Cl)ccc(OC(F)(F)F)c21.Cl.
What is the InChIKey of [4-[5-(aminomethyl)-2-fluorophenyl]piperidin-1-yl]-[4-chloro-1-(2-methoxyethyl)-7-(trifluoromethoxy)indol-3-yl]methanone;hydrochloride?
The InChIKey is FFIPUGRDDCJHRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26ClF4N3O3.ClH/c1-35-11-10-33-14-18(22-19(26)3-5-21(23(22)33)36-25(28,29)30)24(34)32-8-6-16(7-9-32)17-12-15(13-31)2-4-20(17)27;/h2-5,12,14,16H,6-11,13,31H2,1H3;1H.
What are the key properties of [4-[5-(aminomethyl)-2-fluorophenyl]piperidin-1-yl]-[4-chloro-1-(2-methoxyethyl)-7-(trifluoromethoxy)indol-3-yl]methanone;hydrochloride?
[4-[5-(aminomethyl)-2-fluorophenyl]piperidin-1-yl]-[4-chloro-1-(2-methoxyethyl)-7-(trifluoromethoxy)indol-3-yl]methanone;hydrochloride has a molecular weight of 564.41 g/mol, XLogP of 5.88, 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-fluorophenyl]piperidin-1-yl]-[4-chloro-1-(2-methoxyethyl)-7-(trifluoromethoxy)indol-3-yl]methanone;hydrochloride is sourced from PubChem (CID 50925365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).