1-[cyclopropylmethyl-[[1-[2-(trifluoromethyl)-1,6-naphthyridin-5-yl]piperidin-4-yl]methyl]amino]-3-phenoxypropan-2-ol;hydrochloride

C28H34ClF3N4O2 — CID 24735520

IUPAC1-[cyclopropylmethyl-[[1-[2-(trifluoromethyl)-1,6-naphthyridin-5-yl]piperidin-4-yl]methyl]amino]-3-phenoxypropan-2-ol;hydrochloride
SMILESCl.OC(COc1ccccc1)CN(CC1CC1)CC1CCN(c2nccc3nc(C(F)(F)F)ccc23)CC1
InChIInChI=1S/C28H33F3N4O2.ClH/c29-28(30,31)26-9-8-24-25(33-26)10-13-32-27(24)35-14-11-21(12-15-35)17-34(16-20-6-7-20)18-22(36)19-37-23-4-2-1-3-5-23;/h1-5,8-10,13,20-22,36H,6-7,11-12,14-19H2;1H
InChIKeyQLLDYJKSWMCBNM-UHFFFAOYSA-N
MW551.05 g/mol
LogP5.44
Rot. Bonds10

About 1-[cyclopropylmethyl-[[1-[2-(trifluoromethyl)-1,6-naphthyridin-5-yl]piperidin-4-yl]methyl]amino]-3-phenoxypropan-2-ol;hydrochloride

1-[cyclopropylmethyl-[[1-[2-(trifluoromethyl)-1,6-naphthyridin-5-yl]piperidin-4-yl]methyl]amino]-3-phenoxypropan-2-ol;hydrochloride (PubChem CID 24735520) has the molecular formula C28H34ClF3N4O2 and a molecular weight of 551.05 g/mol. Its IUPAC name is 1-[cyclopropylmethyl-[[1-[2-(trifluoromethyl)-1,6-naphthyridin-5-yl]piperidin-4-yl]methyl]amino]-3-phenoxypropan-2-ol;hydrochloride.

Molecular Properties

Compound Name1-[cyclopropylmethyl-[[1-[2-(trifluoromethyl)-1,6-naphthyridin-5-yl]piperidin-4-yl]methyl]amino]-3-phenoxypropan-2-ol;hydrochloride
PubChem CID24735520
Molecular FormulaC28H34ClF3N4O2
Molecular Weight551.05 g/mol
Exact Mass550.23
IUPAC Name1-[cyclopropylmethyl-[[1-[2-(trifluoromethyl)-1,6-naphthyridin-5-yl]piperidin-4-yl]methyl]amino]-3-phenoxypropan-2-ol;hydrochloride
SMILESCl.OC(COc1ccccc1)CN(CC1CC1)CC1CCN(c2nccc3nc(C(F)(F)F)ccc23)CC1
InChIInChI=1S/C28H33F3N4O2.ClH/c29-28(30,31)26-9-8-24-25(33-26)10-13-32-27(24)35-14-11-21(12-15-35)17-34(16-20-6-7-20)18-22(36)19-37-23-4-2-1-3-5-23;/h1-5,8-10,13,20-22,36H,6-7,11-12,14-19H2;1H
InChIKeyQLLDYJKSWMCBNM-UHFFFAOYSA-N
XLogP5.44
TPSA61.72 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500551.05
LogP ≤ 55.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[cyclopropylmethyl-[[1-[2-(trifluoromethyl)-1,6-naphthyridin-5-yl]piperidin-4-yl]methyl]amino]-3-phenoxypropan-2-ol;hydrochloride?
The IUPAC name of 1-[cyclopropylmethyl-[[1-[2-(trifluoromethyl)-1,6-naphthyridin-5-yl]piperidin-4-yl]methyl]amino]-3-phenoxypropan-2-ol;hydrochloride (CID 24735520) is 1-[cyclopropylmethyl-[[1-[2-(trifluoromethyl)-1,6-naphthyridin-5-yl]piperidin-4-yl]methyl]amino]-3-phenoxypropan-2-ol;hydrochloride.
What is the SMILES notation for 1-[cyclopropylmethyl-[[1-[2-(trifluoromethyl)-1,6-naphthyridin-5-yl]piperidin-4-yl]methyl]amino]-3-phenoxypropan-2-ol;hydrochloride?
The canonical SMILES for 1-[cyclopropylmethyl-[[1-[2-(trifluoromethyl)-1,6-naphthyridin-5-yl]piperidin-4-yl]methyl]amino]-3-phenoxypropan-2-ol;hydrochloride is Cl.OC(COc1ccccc1)CN(CC1CC1)CC1CCN(c2nccc3nc(C(F)(F)F)ccc23)CC1.
What is the InChIKey of 1-[cyclopropylmethyl-[[1-[2-(trifluoromethyl)-1,6-naphthyridin-5-yl]piperidin-4-yl]methyl]amino]-3-phenoxypropan-2-ol;hydrochloride?
The InChIKey is QLLDYJKSWMCBNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33F3N4O2.ClH/c29-28(30,31)26-9-8-24-25(33-26)10-13-32-27(24)35-14-11-21(12-15-35)17-34(16-20-6-7-20)18-22(36)19-37-23-4-2-1-3-5-23;/h1-5,8-10,13,20-22,36H,6-7,11-12,14-19H2;1H.
What are the key properties of 1-[cyclopropylmethyl-[[1-[2-(trifluoromethyl)-1,6-naphthyridin-5-yl]piperidin-4-yl]methyl]amino]-3-phenoxypropan-2-ol;hydrochloride?
1-[cyclopropylmethyl-[[1-[2-(trifluoromethyl)-1,6-naphthyridin-5-yl]piperidin-4-yl]methyl]amino]-3-phenoxypropan-2-ol;hydrochloride has a molecular weight of 551.05 g/mol, XLogP of 5.44, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[cyclopropylmethyl-[[1-[2-(trifluoromethyl)-1,6-naphthyridin-5-yl]piperidin-4-yl]methyl]amino]-3-phenoxypropan-2-ol;hydrochloride is sourced from PubChem (CID 24735520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).