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

C25H26F5N3O3 — CID 44631896

IUPAC[4-[5-(aminomethyl)-2-fluorophenyl]piperidin-1-yl]-[7-fluoro-1-(2-methoxyethyl)-4-(trifluoromethoxy)indol-3-yl]methanone
SMILESCOCCn1cc(C(=O)N2CCC(c3cc(CN)ccc3F)CC2)c2c(OC(F)(F)F)ccc(F)c21
InChIInChI=1S/C25H26F5N3O3/c1-35-11-10-33-14-18(22-21(36-25(28,29)30)5-4-20(27)23(22)33)24(34)32-8-6-16(7-9-32)17-12-15(13-31)2-3-19(17)26/h2-5,12,14,16H,6-11,13,31H2,1H3
InChIKeyWCJRDLYNOVMUTE-UHFFFAOYSA-N
MW511.49 g/mol
LogP4.94
Rot. Bonds7

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

[4-[5-(aminomethyl)-2-fluorophenyl]piperidin-1-yl]-[7-fluoro-1-(2-methoxyethyl)-4-(trifluoromethoxy)indol-3-yl]methanone (PubChem CID 44631896) has the molecular formula C25H26F5N3O3 and a molecular weight of 511.49 g/mol. Its IUPAC name is [4-[5-(aminomethyl)-2-fluorophenyl]piperidin-1-yl]-[7-fluoro-1-(2-methoxyethyl)-4-(trifluoromethoxy)indol-3-yl]methanone.

Molecular Properties

Compound Name[4-[5-(aminomethyl)-2-fluorophenyl]piperidin-1-yl]-[7-fluoro-1-(2-methoxyethyl)-4-(trifluoromethoxy)indol-3-yl]methanone
PubChem CID44631896
Molecular FormulaC25H26F5N3O3
Molecular Weight511.49 g/mol
Exact Mass511.19
IUPAC Name[4-[5-(aminomethyl)-2-fluorophenyl]piperidin-1-yl]-[7-fluoro-1-(2-methoxyethyl)-4-(trifluoromethoxy)indol-3-yl]methanone
SMILESCOCCn1cc(C(=O)N2CCC(c3cc(CN)ccc3F)CC2)c2c(OC(F)(F)F)ccc(F)c21
InChIInChI=1S/C25H26F5N3O3/c1-35-11-10-33-14-18(22-21(36-25(28,29)30)5-4-20(27)23(22)33)24(34)32-8-6-16(7-9-32)17-12-15(13-31)2-3-19(17)26/h2-5,12,14,16H,6-11,13,31H2,1H3
InChIKeyWCJRDLYNOVMUTE-UHFFFAOYSA-N
XLogP4.94
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.49
LogP ≤ 54.94
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]-[7-fluoro-1-(2-methoxyethyl)-4-(trifluoromethoxy)indol-3-yl]methanone?
The IUPAC name of [4-[5-(aminomethyl)-2-fluorophenyl]piperidin-1-yl]-[7-fluoro-1-(2-methoxyethyl)-4-(trifluoromethoxy)indol-3-yl]methanone (CID 44631896) is [4-[5-(aminomethyl)-2-fluorophenyl]piperidin-1-yl]-[7-fluoro-1-(2-methoxyethyl)-4-(trifluoromethoxy)indol-3-yl]methanone.
What is the SMILES notation for [4-[5-(aminomethyl)-2-fluorophenyl]piperidin-1-yl]-[7-fluoro-1-(2-methoxyethyl)-4-(trifluoromethoxy)indol-3-yl]methanone?
The canonical SMILES for [4-[5-(aminomethyl)-2-fluorophenyl]piperidin-1-yl]-[7-fluoro-1-(2-methoxyethyl)-4-(trifluoromethoxy)indol-3-yl]methanone is COCCn1cc(C(=O)N2CCC(c3cc(CN)ccc3F)CC2)c2c(OC(F)(F)F)ccc(F)c21.
What is the InChIKey of [4-[5-(aminomethyl)-2-fluorophenyl]piperidin-1-yl]-[7-fluoro-1-(2-methoxyethyl)-4-(trifluoromethoxy)indol-3-yl]methanone?
The InChIKey is WCJRDLYNOVMUTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26F5N3O3/c1-35-11-10-33-14-18(22-21(36-25(28,29)30)5-4-20(27)23(22)33)24(34)32-8-6-16(7-9-32)17-12-15(13-31)2-3-19(17)26/h2-5,12,14,16H,6-11,13,31H2,1H3.
What are the key properties of [4-[5-(aminomethyl)-2-fluorophenyl]piperidin-1-yl]-[7-fluoro-1-(2-methoxyethyl)-4-(trifluoromethoxy)indol-3-yl]methanone?
[4-[5-(aminomethyl)-2-fluorophenyl]piperidin-1-yl]-[7-fluoro-1-(2-methoxyethyl)-4-(trifluoromethoxy)indol-3-yl]methanone has a molecular weight of 511.49 g/mol, XLogP of 4.94, 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]-[7-fluoro-1-(2-methoxyethyl)-4-(trifluoromethoxy)indol-3-yl]methanone is sourced from PubChem (CID 44631896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).