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

C32H32F5N3O5 — CID 44631895

IUPAC[4-[5-(aminomethyl)-2-fluorophenyl]piperidin-1-yl]-[7-fluoro-1-(2-methoxyethyl)-4-(trifluoromethoxy)indol-3-yl]methanone;benzoic acid
SMILESCOCCn1cc(C(=O)N2CCC(c3cc(CN)ccc3F)CC2)c2c(OC(F)(F)F)ccc(F)c21.O=C(O)c1ccccc1
InChIInChI=1S/C25H26F5N3O3.C7H6O2/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;8-7(9)6-4-2-1-3-5-6/h2-5,12,14,16H,6-11,13,31H2,1H3;1-5H,(H,8,9)
InChIKeyFPRFVLQFTSENTF-UHFFFAOYSA-N
MW633.61 g/mol
LogP6.33
Rot. Bonds8

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

[4-[5-(aminomethyl)-2-fluorophenyl]piperidin-1-yl]-[7-fluoro-1-(2-methoxyethyl)-4-(trifluoromethoxy)indol-3-yl]methanone;benzoic acid (PubChem CID 44631895) has the molecular formula C32H32F5N3O5 and a molecular weight of 633.61 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;benzoic acid.

Molecular Properties

Compound Name[4-[5-(aminomethyl)-2-fluorophenyl]piperidin-1-yl]-[7-fluoro-1-(2-methoxyethyl)-4-(trifluoromethoxy)indol-3-yl]methanone;benzoic acid
PubChem CID44631895
Molecular FormulaC32H32F5N3O5
Molecular Weight633.61 g/mol
Exact Mass633.23
IUPAC Name[4-[5-(aminomethyl)-2-fluorophenyl]piperidin-1-yl]-[7-fluoro-1-(2-methoxyethyl)-4-(trifluoromethoxy)indol-3-yl]methanone;benzoic acid
SMILESCOCCn1cc(C(=O)N2CCC(c3cc(CN)ccc3F)CC2)c2c(OC(F)(F)F)ccc(F)c21.O=C(O)c1ccccc1
InChIInChI=1S/C25H26F5N3O3.C7H6O2/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;8-7(9)6-4-2-1-3-5-6/h2-5,12,14,16H,6-11,13,31H2,1H3;1-5H,(H,8,9)
InChIKeyFPRFVLQFTSENTF-UHFFFAOYSA-N
XLogP6.33
TPSA107.02 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500633.61
LogP ≤ 56.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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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;benzoic acid?
The IUPAC name of [4-[5-(aminomethyl)-2-fluorophenyl]piperidin-1-yl]-[7-fluoro-1-(2-methoxyethyl)-4-(trifluoromethoxy)indol-3-yl]methanone;benzoic acid (CID 44631895) is [4-[5-(aminomethyl)-2-fluorophenyl]piperidin-1-yl]-[7-fluoro-1-(2-methoxyethyl)-4-(trifluoromethoxy)indol-3-yl]methanone;benzoic acid.
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;benzoic acid?
The canonical SMILES for [4-[5-(aminomethyl)-2-fluorophenyl]piperidin-1-yl]-[7-fluoro-1-(2-methoxyethyl)-4-(trifluoromethoxy)indol-3-yl]methanone;benzoic acid is COCCn1cc(C(=O)N2CCC(c3cc(CN)ccc3F)CC2)c2c(OC(F)(F)F)ccc(F)c21.O=C(O)c1ccccc1.
What is the InChIKey of [4-[5-(aminomethyl)-2-fluorophenyl]piperidin-1-yl]-[7-fluoro-1-(2-methoxyethyl)-4-(trifluoromethoxy)indol-3-yl]methanone;benzoic acid?
The InChIKey is FPRFVLQFTSENTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26F5N3O3.C7H6O2/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;8-7(9)6-4-2-1-3-5-6/h2-5,12,14,16H,6-11,13,31H2,1H3;1-5H,(H,8,9).
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;benzoic acid?
[4-[5-(aminomethyl)-2-fluorophenyl]piperidin-1-yl]-[7-fluoro-1-(2-methoxyethyl)-4-(trifluoromethoxy)indol-3-yl]methanone;benzoic acid has a molecular weight of 633.61 g/mol, XLogP of 6.33, 8 rotatable bonds, 2 hydrogen bond donors, and 6 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;benzoic acid is sourced from PubChem (CID 44631895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).