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

C25H27ClF5N3O2 — CID 50925367

IUPAC[4-[5-(aminomethyl)-2-fluorophenyl]piperidin-1-yl]-[7-fluoro-1-propyl-4-(trifluoromethoxy)indol-3-yl]methanone;hydrochloride
SMILESCCCn1cc(C(=O)N2CCC(c3cc(CN)ccc3F)CC2)c2c(OC(F)(F)F)ccc(F)c21.Cl
InChIInChI=1S/C25H26F5N3O2.ClH/c1-2-9-33-14-18(22-21(35-25(28,29)30)6-5-20(27)23(22)33)24(34)32-10-7-16(8-11-32)17-12-15(13-31)3-4-19(17)26;/h3-6,12,14,16H,2,7-11,13,31H2,1H3;1H
InChIKeyYVYRLDYEALTHDU-UHFFFAOYSA-N
MW531.95 g/mol
LogP6.13
Rot. Bonds6

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

[4-[5-(aminomethyl)-2-fluorophenyl]piperidin-1-yl]-[7-fluoro-1-propyl-4-(trifluoromethoxy)indol-3-yl]methanone;hydrochloride (PubChem CID 50925367) has the molecular formula C25H27ClF5N3O2 and a molecular weight of 531.95 g/mol. Its IUPAC name is [4-[5-(aminomethyl)-2-fluorophenyl]piperidin-1-yl]-[7-fluoro-1-propyl-4-(trifluoromethoxy)indol-3-yl]methanone;hydrochloride.

Molecular Properties

Compound Name[4-[5-(aminomethyl)-2-fluorophenyl]piperidin-1-yl]-[7-fluoro-1-propyl-4-(trifluoromethoxy)indol-3-yl]methanone;hydrochloride
PubChem CID50925367
Molecular FormulaC25H27ClF5N3O2
Molecular Weight531.95 g/mol
Exact Mass531.17
IUPAC Name[4-[5-(aminomethyl)-2-fluorophenyl]piperidin-1-yl]-[7-fluoro-1-propyl-4-(trifluoromethoxy)indol-3-yl]methanone;hydrochloride
SMILESCCCn1cc(C(=O)N2CCC(c3cc(CN)ccc3F)CC2)c2c(OC(F)(F)F)ccc(F)c21.Cl
InChIInChI=1S/C25H26F5N3O2.ClH/c1-2-9-33-14-18(22-21(35-25(28,29)30)6-5-20(27)23(22)33)24(34)32-10-7-16(8-11-32)17-12-15(13-31)3-4-19(17)26;/h3-6,12,14,16H,2,7-11,13,31H2,1H3;1H
InChIKeyYVYRLDYEALTHDU-UHFFFAOYSA-N
XLogP6.13
TPSA60.49 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.95
LogP ≤ 56.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [4-[5-(aminomethyl)-2-fluorophenyl]piperidin-1-yl]-[7-fluoro-1-propyl-4-(trifluoromethoxy)indol-3-yl]methanone;hydrochloride?
The IUPAC name of [4-[5-(aminomethyl)-2-fluorophenyl]piperidin-1-yl]-[7-fluoro-1-propyl-4-(trifluoromethoxy)indol-3-yl]methanone;hydrochloride (CID 50925367) is [4-[5-(aminomethyl)-2-fluorophenyl]piperidin-1-yl]-[7-fluoro-1-propyl-4-(trifluoromethoxy)indol-3-yl]methanone;hydrochloride.
What is the SMILES notation for [4-[5-(aminomethyl)-2-fluorophenyl]piperidin-1-yl]-[7-fluoro-1-propyl-4-(trifluoromethoxy)indol-3-yl]methanone;hydrochloride?
The canonical SMILES for [4-[5-(aminomethyl)-2-fluorophenyl]piperidin-1-yl]-[7-fluoro-1-propyl-4-(trifluoromethoxy)indol-3-yl]methanone;hydrochloride is CCCn1cc(C(=O)N2CCC(c3cc(CN)ccc3F)CC2)c2c(OC(F)(F)F)ccc(F)c21.Cl.
What is the InChIKey of [4-[5-(aminomethyl)-2-fluorophenyl]piperidin-1-yl]-[7-fluoro-1-propyl-4-(trifluoromethoxy)indol-3-yl]methanone;hydrochloride?
The InChIKey is YVYRLDYEALTHDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26F5N3O2.ClH/c1-2-9-33-14-18(22-21(35-25(28,29)30)6-5-20(27)23(22)33)24(34)32-10-7-16(8-11-32)17-12-15(13-31)3-4-19(17)26;/h3-6,12,14,16H,2,7-11,13,31H2,1H3;1H.
What are the key properties of [4-[5-(aminomethyl)-2-fluorophenyl]piperidin-1-yl]-[7-fluoro-1-propyl-4-(trifluoromethoxy)indol-3-yl]methanone;hydrochloride?
[4-[5-(aminomethyl)-2-fluorophenyl]piperidin-1-yl]-[7-fluoro-1-propyl-4-(trifluoromethoxy)indol-3-yl]methanone;hydrochloride has a molecular weight of 531.95 g/mol, XLogP of 6.13, 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]-[7-fluoro-1-propyl-4-(trifluoromethoxy)indol-3-yl]methanone;hydrochloride is sourced from PubChem (CID 50925367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).