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

C28H29F3N4O4 — CID 66825885

IUPAC[1-[6-[methyl-(1-pyridin-4-ylpiperidin-4-yl)carbamoyl]-2,3-dihydro-1H-inden-1-yl]-4-(trifluoromethyl)-2H-pyridin-5-yl] hydrogen carbonate
SMILESCN(C(=O)c1ccc2c(c1)C(N1C=C(OC(=O)O)C(C(F)(F)F)=CC1)CC2)C1CCN(c2ccncc2)CC1
InChIInChI=1S/C28H29F3N4O4/c1-33(20-8-13-34(14-9-20)21-6-11-32-12-7-21)26(36)19-3-2-18-4-5-24(22(18)16-19)35-15-10-23(28(29,30)31)25(17-35)39-27(37)38/h2-3,6-7,10-12,16-17,20,24H,4-5,8-9,13-15H2,1H3,(H,37,38)
InChIKeyMTHREFZUKWTYLE-UHFFFAOYSA-N
MW542.56 g/mol
LogP5.15
Rot. Bonds5

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

[1-[6-[methyl-(1-pyridin-4-ylpiperidin-4-yl)carbamoyl]-2,3-dihydro-1H-inden-1-yl]-4-(trifluoromethyl)-2H-pyridin-5-yl] hydrogen carbonate (PubChem CID 66825885) has the molecular formula C28H29F3N4O4 and a molecular weight of 542.56 g/mol. Its IUPAC name is [1-[6-[methyl-(1-pyridin-4-ylpiperidin-4-yl)carbamoyl]-2,3-dihydro-1H-inden-1-yl]-4-(trifluoromethyl)-2H-pyridin-5-yl] hydrogen carbonate.

Molecular Properties

Compound Name[1-[6-[methyl-(1-pyridin-4-ylpiperidin-4-yl)carbamoyl]-2,3-dihydro-1H-inden-1-yl]-4-(trifluoromethyl)-2H-pyridin-5-yl] hydrogen carbonate
PubChem CID66825885
Molecular FormulaC28H29F3N4O4
Molecular Weight542.56 g/mol
Exact Mass542.21
IUPAC Name[1-[6-[methyl-(1-pyridin-4-ylpiperidin-4-yl)carbamoyl]-2,3-dihydro-1H-inden-1-yl]-4-(trifluoromethyl)-2H-pyridin-5-yl] hydrogen carbonate
SMILESCN(C(=O)c1ccc2c(c1)C(N1C=C(OC(=O)O)C(C(F)(F)F)=CC1)CC2)C1CCN(c2ccncc2)CC1
InChIInChI=1S/C28H29F3N4O4/c1-33(20-8-13-34(14-9-20)21-6-11-32-12-7-21)26(36)19-3-2-18-4-5-24(22(18)16-19)35-15-10-23(28(29,30)31)25(17-35)39-27(37)38/h2-3,6-7,10-12,16-17,20,24H,4-5,8-9,13-15H2,1H3,(H,37,38)
InChIKeyMTHREFZUKWTYLE-UHFFFAOYSA-N
XLogP5.15
TPSA86.21 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.56
LogP ≤ 55.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [1-[6-[methyl-(1-pyridin-4-ylpiperidin-4-yl)carbamoyl]-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-[methyl-(1-pyridin-4-ylpiperidin-4-yl)carbamoyl]-2,3-dihydro-1H-inden-1-yl]-4-(trifluoromethyl)-2H-pyridin-5-yl] hydrogen carbonate?
The IUPAC name of [1-[6-[methyl-(1-pyridin-4-ylpiperidin-4-yl)carbamoyl]-2,3-dihydro-1H-inden-1-yl]-4-(trifluoromethyl)-2H-pyridin-5-yl] hydrogen carbonate (CID 66825885) is [1-[6-[methyl-(1-pyridin-4-ylpiperidin-4-yl)carbamoyl]-2,3-dihydro-1H-inden-1-yl]-4-(trifluoromethyl)-2H-pyridin-5-yl] hydrogen carbonate.
What is the SMILES notation for [1-[6-[methyl-(1-pyridin-4-ylpiperidin-4-yl)carbamoyl]-2,3-dihydro-1H-inden-1-yl]-4-(trifluoromethyl)-2H-pyridin-5-yl] hydrogen carbonate?
The canonical SMILES for [1-[6-[methyl-(1-pyridin-4-ylpiperidin-4-yl)carbamoyl]-2,3-dihydro-1H-inden-1-yl]-4-(trifluoromethyl)-2H-pyridin-5-yl] hydrogen carbonate is CN(C(=O)c1ccc2c(c1)C(N1C=C(OC(=O)O)C(C(F)(F)F)=CC1)CC2)C1CCN(c2ccncc2)CC1.
What is the InChIKey of [1-[6-[methyl-(1-pyridin-4-ylpiperidin-4-yl)carbamoyl]-2,3-dihydro-1H-inden-1-yl]-4-(trifluoromethyl)-2H-pyridin-5-yl] hydrogen carbonate?
The InChIKey is MTHREFZUKWTYLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29F3N4O4/c1-33(20-8-13-34(14-9-20)21-6-11-32-12-7-21)26(36)19-3-2-18-4-5-24(22(18)16-19)35-15-10-23(28(29,30)31)25(17-35)39-27(37)38/h2-3,6-7,10-12,16-17,20,24H,4-5,8-9,13-15H2,1H3,(H,37,38).
What are the key properties of [1-[6-[methyl-(1-pyridin-4-ylpiperidin-4-yl)carbamoyl]-2,3-dihydro-1H-inden-1-yl]-4-(trifluoromethyl)-2H-pyridin-5-yl] hydrogen carbonate?
[1-[6-[methyl-(1-pyridin-4-ylpiperidin-4-yl)carbamoyl]-2,3-dihydro-1H-inden-1-yl]-4-(trifluoromethyl)-2H-pyridin-5-yl] hydrogen carbonate has a molecular weight of 542.56 g/mol, XLogP of 5.15, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[6-[methyl-(1-pyridin-4-ylpiperidin-4-yl)carbamoyl]-2,3-dihydro-1H-inden-1-yl]-4-(trifluoromethyl)-2H-pyridin-5-yl] hydrogen carbonate is sourced from PubChem (CID 66825885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).