2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]-3-[5-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]propan-1-ol

C24H25F4N3O2 — CID 57339699

IUPAC2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]-3-[5-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]propan-1-ol
SMILESOCC(CN1Cc2ccc(C(F)(F)F)cc2C1)N1CCC(c2noc3cc(F)ccc23)CC1
InChIInChI=1S/C24H25F4N3O2/c25-19-3-4-21-22(10-19)33-29-23(21)15-5-7-31(8-6-15)20(14-32)13-30-11-16-1-2-18(24(26,27)28)9-17(16)12-30/h1-4,9-10,15,20,32H,5-8,11-14H2
InChIKeyQRWILOLSJSALOC-UHFFFAOYSA-N
MW463.48 g/mol
LogP4.54
Rot. Bonds5

About 2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]-3-[5-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]propan-1-ol

2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]-3-[5-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]propan-1-ol (PubChem CID 57339699) has the molecular formula C24H25F4N3O2 and a molecular weight of 463.48 g/mol. Its IUPAC name is 2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]-3-[5-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]propan-1-ol.

Molecular Properties

Compound Name2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]-3-[5-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]propan-1-ol
PubChem CID57339699
Molecular FormulaC24H25F4N3O2
Molecular Weight463.48 g/mol
Exact Mass463.19
IUPAC Name2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]-3-[5-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]propan-1-ol
SMILESOCC(CN1Cc2ccc(C(F)(F)F)cc2C1)N1CCC(c2noc3cc(F)ccc23)CC1
InChIInChI=1S/C24H25F4N3O2/c25-19-3-4-21-22(10-19)33-29-23(21)15-5-7-31(8-6-15)20(14-32)13-30-11-16-1-2-18(24(26,27)28)9-17(16)12-30/h1-4,9-10,15,20,32H,5-8,11-14H2
InChIKeyQRWILOLSJSALOC-UHFFFAOYSA-N
XLogP4.54
TPSA52.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.48
LogP ≤ 54.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

Isoindoline, 8
CID 44215124
Isoindoline, 12
CID 57339694
Isoindoline, 19
CID 57339700
Isoindoline, 11
CID 57339693
Isoindoline, 14
CID 57339696
Isoindoline, 15
CID 57339697
Isoindoline, 20
CID 57339701
Isoindoline, 26
CID 57339707
3-(3-(1-Benzylpiperidin-4-yl)propyl)benzo[d]isoxazole
CID 10246305
Isoindoline, 13
CID 57339695
Isoindoline, 16
CID 57339698
Isoindoline, 21
CID 57339702

Frequently Asked Questions

What is the IUPAC name of 2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]-3-[5-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]propan-1-ol?
The IUPAC name of 2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]-3-[5-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]propan-1-ol (CID 57339699) is 2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]-3-[5-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]propan-1-ol.
What is the SMILES notation for 2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]-3-[5-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]propan-1-ol?
The canonical SMILES for 2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]-3-[5-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]propan-1-ol is OCC(CN1Cc2ccc(C(F)(F)F)cc2C1)N1CCC(c2noc3cc(F)ccc23)CC1.
What is the InChIKey of 2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]-3-[5-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]propan-1-ol?
The InChIKey is QRWILOLSJSALOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25F4N3O2/c25-19-3-4-21-22(10-19)33-29-23(21)15-5-7-31(8-6-15)20(14-32)13-30-11-16-1-2-18(24(26,27)28)9-17(16)12-30/h1-4,9-10,15,20,32H,5-8,11-14H2.
What are the key properties of 2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]-3-[5-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]propan-1-ol?
2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]-3-[5-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]propan-1-ol has a molecular weight of 463.48 g/mol, XLogP of 4.54, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]-3-[5-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]propan-1-ol is sourced from PubChem (CID 57339699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).