[1-[6-[2-(1-pyridin-4-ylpiperidin-4-yl)ethylcarbamoyl]-2,3-dihydro-1H-inden-1-yl]-4-(trifluoromethyl)-2H-pyridin-5-yl] hydrogen carbonate

C29H31F3N4O4 — CID 66826064

IUPAC[1-[6-[2-(1-pyridin-4-ylpiperidin-4-yl)ethylcarbamoyl]-2,3-dihydro-1H-inden-1-yl]-4-(trifluoromethyl)-2H-pyridin-5-yl] hydrogen carbonate
SMILESO=C(O)OC1=CN(C2CCc3ccc(C(=O)NCCC4CCN(c5ccncc5)CC4)cc32)CC=C1C(F)(F)F
InChIInChI=1S/C29H31F3N4O4/c30-29(31,32)24-10-16-36(18-26(24)40-28(38)39)25-4-3-20-1-2-21(17-23(20)25)27(37)34-13-5-19-8-14-35(15-9-19)22-6-11-33-12-7-22/h1-2,6-7,10-12,17-19,25H,3-5,8-9,13-16H2,(H,34,37)(H,38,39)
InChIKeyYOIULSZEJWIECT-UHFFFAOYSA-N
MW556.59 g/mol
LogP5.45
Rot. Bonds7

About [1-[6-[2-(1-pyridin-4-ylpiperidin-4-yl)ethylcarbamoyl]-2,3-dihydro-1H-inden-1-yl]-4-(trifluoromethyl)-2H-pyridin-5-yl] hydrogen carbonate

[1-[6-[2-(1-pyridin-4-ylpiperidin-4-yl)ethylcarbamoyl]-2,3-dihydro-1H-inden-1-yl]-4-(trifluoromethyl)-2H-pyridin-5-yl] hydrogen carbonate (PubChem CID 66826064) has the molecular formula C29H31F3N4O4 and a molecular weight of 556.59 g/mol. Its IUPAC name is [1-[6-[2-(1-pyridin-4-ylpiperidin-4-yl)ethylcarbamoyl]-2,3-dihydro-1H-inden-1-yl]-4-(trifluoromethyl)-2H-pyridin-5-yl] hydrogen carbonate.

Molecular Properties

Compound Name[1-[6-[2-(1-pyridin-4-ylpiperidin-4-yl)ethylcarbamoyl]-2,3-dihydro-1H-inden-1-yl]-4-(trifluoromethyl)-2H-pyridin-5-yl] hydrogen carbonate
PubChem CID66826064
Molecular FormulaC29H31F3N4O4
Molecular Weight556.59 g/mol
Exact Mass556.23
IUPAC Name[1-[6-[2-(1-pyridin-4-ylpiperidin-4-yl)ethylcarbamoyl]-2,3-dihydro-1H-inden-1-yl]-4-(trifluoromethyl)-2H-pyridin-5-yl] hydrogen carbonate
SMILESO=C(O)OC1=CN(C2CCc3ccc(C(=O)NCCC4CCN(c5ccncc5)CC4)cc32)CC=C1C(F)(F)F
InChIInChI=1S/C29H31F3N4O4/c30-29(31,32)24-10-16-36(18-26(24)40-28(38)39)25-4-3-20-1-2-21(17-23(20)25)27(37)34-13-5-19-8-14-35(15-9-19)22-6-11-33-12-7-22/h1-2,6-7,10-12,17-19,25H,3-5,8-9,13-16H2,(H,34,37)(H,38,39)
InChIKeyYOIULSZEJWIECT-UHFFFAOYSA-N
XLogP5.45
TPSA95.00 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.59
LogP ≤ 55.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze [1-[6-[2-(1-pyridin-4-ylpiperidin-4-yl)ethylcarbamoyl]-2,3-dihydro-1H-inden-1-yl]-4-(trifluoromethyl)-2H-pyridin-5-yl] hydrogen carbonate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [1-[6-[2-(1-pyridin-4-ylpiperidin-4-yl)ethylcarbamoyl]-2,3-dihydro-1H-inden-1-yl]-4-(trifluoromethyl)-2H-pyridin-5-yl] hydrogen carbonate?
The IUPAC name of [1-[6-[2-(1-pyridin-4-ylpiperidin-4-yl)ethylcarbamoyl]-2,3-dihydro-1H-inden-1-yl]-4-(trifluoromethyl)-2H-pyridin-5-yl] hydrogen carbonate (CID 66826064) is [1-[6-[2-(1-pyridin-4-ylpiperidin-4-yl)ethylcarbamoyl]-2,3-dihydro-1H-inden-1-yl]-4-(trifluoromethyl)-2H-pyridin-5-yl] hydrogen carbonate.
What is the SMILES notation for [1-[6-[2-(1-pyridin-4-ylpiperidin-4-yl)ethylcarbamoyl]-2,3-dihydro-1H-inden-1-yl]-4-(trifluoromethyl)-2H-pyridin-5-yl] hydrogen carbonate?
The canonical SMILES for [1-[6-[2-(1-pyridin-4-ylpiperidin-4-yl)ethylcarbamoyl]-2,3-dihydro-1H-inden-1-yl]-4-(trifluoromethyl)-2H-pyridin-5-yl] hydrogen carbonate is O=C(O)OC1=CN(C2CCc3ccc(C(=O)NCCC4CCN(c5ccncc5)CC4)cc32)CC=C1C(F)(F)F.
What is the InChIKey of [1-[6-[2-(1-pyridin-4-ylpiperidin-4-yl)ethylcarbamoyl]-2,3-dihydro-1H-inden-1-yl]-4-(trifluoromethyl)-2H-pyridin-5-yl] hydrogen carbonate?
The InChIKey is YOIULSZEJWIECT-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31F3N4O4/c30-29(31,32)24-10-16-36(18-26(24)40-28(38)39)25-4-3-20-1-2-21(17-23(20)25)27(37)34-13-5-19-8-14-35(15-9-19)22-6-11-33-12-7-22/h1-2,6-7,10-12,17-19,25H,3-5,8-9,13-16H2,(H,34,37)(H,38,39).
What are the key properties of [1-[6-[2-(1-pyridin-4-ylpiperidin-4-yl)ethylcarbamoyl]-2,3-dihydro-1H-inden-1-yl]-4-(trifluoromethyl)-2H-pyridin-5-yl] hydrogen carbonate?
[1-[6-[2-(1-pyridin-4-ylpiperidin-4-yl)ethylcarbamoyl]-2,3-dihydro-1H-inden-1-yl]-4-(trifluoromethyl)-2H-pyridin-5-yl] hydrogen carbonate has a molecular weight of 556.59 g/mol, XLogP of 5.45, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[6-[2-(1-pyridin-4-ylpiperidin-4-yl)ethylcarbamoyl]-2,3-dihydro-1H-inden-1-yl]-4-(trifluoromethyl)-2H-pyridin-5-yl] hydrogen carbonate is sourced from PubChem (CID 66826064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).