[1-[6-[[1-[2-(dimethylcarbamoyl)-4-pyridinyl]piperidin-4-yl]-methylcarbamoyl]-2,3-dihydro-1H-inden-1-yl]-6-(trifluoromethyl)-2H-pyridin-5-yl] hydrogen carbonate

C31H34F3N5O5 — CID 66826583

IUPAC[1-[6-[[1-[2-(dimethylcarbamoyl)-4-pyridinyl]piperidin-4-yl]-methylcarbamoyl]-2,3-dihydro-1H-inden-1-yl]-6-(trifluoromethyl)-2H-pyridin-5-yl] hydrogen carbonate
SMILESCN(C)C(=O)c1cc(N2CCC(N(C)C(=O)c3ccc4c(c3)C(N3CC=CC(OC(=O)O)=C3C(F)(F)F)CC4)CC2)ccn1
InChIInChI=1S/C31H34F3N5O5/c1-36(2)29(41)24-18-22(10-13-35-24)38-15-11-21(12-16-38)37(3)28(40)20-7-6-19-8-9-25(23(19)17-20)39-14-4-5-26(44-30(42)43)27(39)31(32,33)34/h4-7,10,13,17-18,21,25H,8-9,11-12,14-16H2,1-3H3,(H,42,43)
InChIKeyMWKNZOACPFQQJQ-UHFFFAOYSA-N
MW613.64 g/mol
LogP4.85
Rot. Bonds6

About [1-[6-[[1-[2-(dimethylcarbamoyl)-4-pyridinyl]piperidin-4-yl]-methylcarbamoyl]-2,3-dihydro-1H-inden-1-yl]-6-(trifluoromethyl)-2H-pyridin-5-yl] hydrogen carbonate

[1-[6-[[1-[2-(dimethylcarbamoyl)-4-pyridinyl]piperidin-4-yl]-methylcarbamoyl]-2,3-dihydro-1H-inden-1-yl]-6-(trifluoromethyl)-2H-pyridin-5-yl] hydrogen carbonate (PubChem CID 66826583) has the molecular formula C31H34F3N5O5 and a molecular weight of 613.64 g/mol. Its IUPAC name is [1-[6-[[1-[2-(dimethylcarbamoyl)-4-pyridinyl]piperidin-4-yl]-methylcarbamoyl]-2,3-dihydro-1H-inden-1-yl]-6-(trifluoromethyl)-2H-pyridin-5-yl] hydrogen carbonate.

Molecular Properties

Compound Name[1-[6-[[1-[2-(dimethylcarbamoyl)-4-pyridinyl]piperidin-4-yl]-methylcarbamoyl]-2,3-dihydro-1H-inden-1-yl]-6-(trifluoromethyl)-2H-pyridin-5-yl] hydrogen carbonate
PubChem CID66826583
Molecular FormulaC31H34F3N5O5
Molecular Weight613.64 g/mol
Exact Mass613.25
IUPAC Name[1-[6-[[1-[2-(dimethylcarbamoyl)-4-pyridinyl]piperidin-4-yl]-methylcarbamoyl]-2,3-dihydro-1H-inden-1-yl]-6-(trifluoromethyl)-2H-pyridin-5-yl] hydrogen carbonate
SMILESCN(C)C(=O)c1cc(N2CCC(N(C)C(=O)c3ccc4c(c3)C(N3CC=CC(OC(=O)O)=C3C(F)(F)F)CC4)CC2)ccn1
InChIInChI=1S/C31H34F3N5O5/c1-36(2)29(41)24-18-22(10-13-35-24)38-15-11-21(12-16-38)37(3)28(40)20-7-6-19-8-9-25(23(19)17-20)39-14-4-5-26(44-30(42)43)27(39)31(32,33)34/h4-7,10,13,17-18,21,25H,8-9,11-12,14-16H2,1-3H3,(H,42,43)
InChIKeyMWKNZOACPFQQJQ-UHFFFAOYSA-N
XLogP4.85
TPSA106.52 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500613.64
LogP ≤ 54.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze [1-[6-[[1-[2-(dimethylcarbamoyl)-4-pyridinyl]piperidin-4-yl]-methylcarbamoyl]-2,3-dihydro-1H-inden-1-yl]-6-(trifluoromethyl)-2H-pyridin-5-yl] hydrogen carbonate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [1-[6-[[1-[2-(dimethylcarbamoyl)-4-pyridinyl]piperidin-4-yl]-methylcarbamoyl]-2,3-dihydro-1H-inden-1-yl]-6-(trifluoromethyl)-2H-pyridin-5-yl] hydrogen carbonate?
The IUPAC name of [1-[6-[[1-[2-(dimethylcarbamoyl)-4-pyridinyl]piperidin-4-yl]-methylcarbamoyl]-2,3-dihydro-1H-inden-1-yl]-6-(trifluoromethyl)-2H-pyridin-5-yl] hydrogen carbonate (CID 66826583) is [1-[6-[[1-[2-(dimethylcarbamoyl)-4-pyridinyl]piperidin-4-yl]-methylcarbamoyl]-2,3-dihydro-1H-inden-1-yl]-6-(trifluoromethyl)-2H-pyridin-5-yl] hydrogen carbonate.
What is the SMILES notation for [1-[6-[[1-[2-(dimethylcarbamoyl)-4-pyridinyl]piperidin-4-yl]-methylcarbamoyl]-2,3-dihydro-1H-inden-1-yl]-6-(trifluoromethyl)-2H-pyridin-5-yl] hydrogen carbonate?
The canonical SMILES for [1-[6-[[1-[2-(dimethylcarbamoyl)-4-pyridinyl]piperidin-4-yl]-methylcarbamoyl]-2,3-dihydro-1H-inden-1-yl]-6-(trifluoromethyl)-2H-pyridin-5-yl] hydrogen carbonate is CN(C)C(=O)c1cc(N2CCC(N(C)C(=O)c3ccc4c(c3)C(N3CC=CC(OC(=O)O)=C3C(F)(F)F)CC4)CC2)ccn1.
What is the InChIKey of [1-[6-[[1-[2-(dimethylcarbamoyl)-4-pyridinyl]piperidin-4-yl]-methylcarbamoyl]-2,3-dihydro-1H-inden-1-yl]-6-(trifluoromethyl)-2H-pyridin-5-yl] hydrogen carbonate?
The InChIKey is MWKNZOACPFQQJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34F3N5O5/c1-36(2)29(41)24-18-22(10-13-35-24)38-15-11-21(12-16-38)37(3)28(40)20-7-6-19-8-9-25(23(19)17-20)39-14-4-5-26(44-30(42)43)27(39)31(32,33)34/h4-7,10,13,17-18,21,25H,8-9,11-12,14-16H2,1-3H3,(H,42,43).
What are the key properties of [1-[6-[[1-[2-(dimethylcarbamoyl)-4-pyridinyl]piperidin-4-yl]-methylcarbamoyl]-2,3-dihydro-1H-inden-1-yl]-6-(trifluoromethyl)-2H-pyridin-5-yl] hydrogen carbonate?
[1-[6-[[1-[2-(dimethylcarbamoyl)-4-pyridinyl]piperidin-4-yl]-methylcarbamoyl]-2,3-dihydro-1H-inden-1-yl]-6-(trifluoromethyl)-2H-pyridin-5-yl] hydrogen carbonate has a molecular weight of 613.64 g/mol, XLogP of 4.85, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[6-[[1-[2-(dimethylcarbamoyl)-4-pyridinyl]piperidin-4-yl]-methylcarbamoyl]-2,3-dihydro-1H-inden-1-yl]-6-(trifluoromethyl)-2H-pyridin-5-yl] hydrogen carbonate is sourced from PubChem (CID 66826583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).