(4,7-difluoro-2,3-dihydro-1H-inden-2-yl)-[3,4,5-tris(phenylmethoxy)piperidin-1-yl]methanone

C36H35F2NO4 — CID 157038884

IUPAC(4,7-difluoro-2,3-dihydro-1H-inden-2-yl)-[3,4,5-tris(phenylmethoxy)piperidin-1-yl]methanone
SMILESO=C(C1Cc2c(F)ccc(F)c2C1)N1CC(OCc2ccccc2)C(OCc2ccccc2)C(OCc2ccccc2)C1
InChIInChI=1S/C36H35F2NO4/c37-31-16-17-32(38)30-19-28(18-29(30)31)36(40)39-20-33(41-22-25-10-4-1-5-11-25)35(43-24-27-14-8-3-9-15-27)34(21-39)42-23-26-12-6-2-7-13-26/h1-17,28,33-35H,18-24H2
InChIKeyBTDPRKGENDYRJZ-UHFFFAOYSA-N
MW583.68 g/mol
LogP6.28
Rot. Bonds10

About (4,7-difluoro-2,3-dihydro-1H-inden-2-yl)-[3,4,5-tris(phenylmethoxy)piperidin-1-yl]methanone

(4,7-difluoro-2,3-dihydro-1H-inden-2-yl)-[3,4,5-tris(phenylmethoxy)piperidin-1-yl]methanone (PubChem CID 157038884) has the molecular formula C36H35F2NO4 and a molecular weight of 583.68 g/mol. Its IUPAC name is (4,7-difluoro-2,3-dihydro-1H-inden-2-yl)-[3,4,5-tris(phenylmethoxy)piperidin-1-yl]methanone.

Molecular Properties

Compound Name(4,7-difluoro-2,3-dihydro-1H-inden-2-yl)-[3,4,5-tris(phenylmethoxy)piperidin-1-yl]methanone
PubChem CID157038884
Molecular FormulaC36H35F2NO4
Molecular Weight583.68 g/mol
Exact Mass583.25
IUPAC Name(4,7-difluoro-2,3-dihydro-1H-inden-2-yl)-[3,4,5-tris(phenylmethoxy)piperidin-1-yl]methanone
SMILESO=C(C1Cc2c(F)ccc(F)c2C1)N1CC(OCc2ccccc2)C(OCc2ccccc2)C(OCc2ccccc2)C1
InChIInChI=1S/C36H35F2NO4/c37-31-16-17-32(38)30-19-28(18-29(30)31)36(40)39-20-33(41-22-25-10-4-1-5-11-25)35(43-24-27-14-8-3-9-15-27)34(21-39)42-23-26-12-6-2-7-13-26/h1-17,28,33-35H,18-24H2
InChIKeyBTDPRKGENDYRJZ-UHFFFAOYSA-N
XLogP6.28
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500583.68
LogP ≤ 56.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (4,7-difluoro-2,3-dihydro-1H-inden-2-yl)-[3,4,5-tris(phenylmethoxy)piperidin-1-yl]methanone?
The IUPAC name of (4,7-difluoro-2,3-dihydro-1H-inden-2-yl)-[3,4,5-tris(phenylmethoxy)piperidin-1-yl]methanone (CID 157038884) is (4,7-difluoro-2,3-dihydro-1H-inden-2-yl)-[3,4,5-tris(phenylmethoxy)piperidin-1-yl]methanone.
What is the SMILES notation for (4,7-difluoro-2,3-dihydro-1H-inden-2-yl)-[3,4,5-tris(phenylmethoxy)piperidin-1-yl]methanone?
The canonical SMILES for (4,7-difluoro-2,3-dihydro-1H-inden-2-yl)-[3,4,5-tris(phenylmethoxy)piperidin-1-yl]methanone is O=C(C1Cc2c(F)ccc(F)c2C1)N1CC(OCc2ccccc2)C(OCc2ccccc2)C(OCc2ccccc2)C1.
What is the InChIKey of (4,7-difluoro-2,3-dihydro-1H-inden-2-yl)-[3,4,5-tris(phenylmethoxy)piperidin-1-yl]methanone?
The InChIKey is BTDPRKGENDYRJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H35F2NO4/c37-31-16-17-32(38)30-19-28(18-29(30)31)36(40)39-20-33(41-22-25-10-4-1-5-11-25)35(43-24-27-14-8-3-9-15-27)34(21-39)42-23-26-12-6-2-7-13-26/h1-17,28,33-35H,18-24H2.
What are the key properties of (4,7-difluoro-2,3-dihydro-1H-inden-2-yl)-[3,4,5-tris(phenylmethoxy)piperidin-1-yl]methanone?
(4,7-difluoro-2,3-dihydro-1H-inden-2-yl)-[3,4,5-tris(phenylmethoxy)piperidin-1-yl]methanone has a molecular weight of 583.68 g/mol, XLogP of 6.28, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4,7-difluoro-2,3-dihydro-1H-inden-2-yl)-[3,4,5-tris(phenylmethoxy)piperidin-1-yl]methanone is sourced from PubChem (CID 157038884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).