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

C29H31F3N4O4 — CID 66826633

IUPAC[1-[(1R)-6-[methyl-[1-(2-methyl-4-pyridinyl)piperidin-4-yl]carbamoyl]-2,3-dihydro-1H-inden-1-yl]-6-(trifluoromethyl)-2H-pyridin-5-yl] hydrogen carbonate
SMILESCc1cc(N2CCC(N(C)C(=O)c3ccc4c(c3)[C@H](N3CC=CC(OC(=O)O)=C3C(F)(F)F)CC4)CC2)ccn1
InChIInChI=1S/C29H31F3N4O4/c1-18-16-22(9-12-33-18)35-14-10-21(11-15-35)34(2)27(37)20-6-5-19-7-8-24(23(19)17-20)36-13-3-4-25(40-28(38)39)26(36)29(30,31)32/h3-6,9,12,16-17,21,24H,7-8,10-11,13-15H2,1-2H3,(H,38,39)/t24-/m1/s1
InChIKeyRCROMNLHPAKELC-XMMPIXPASA-N
MW556.59 g/mol
LogP5.46
Rot. Bonds5

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

[1-[(1R)-6-[methyl-[1-(2-methyl-4-pyridinyl)piperidin-4-yl]carbamoyl]-2,3-dihydro-1H-inden-1-yl]-6-(trifluoromethyl)-2H-pyridin-5-yl] hydrogen carbonate (PubChem CID 66826633) has the molecular formula C29H31F3N4O4 and a molecular weight of 556.59 g/mol. Its IUPAC name is [1-[(1R)-6-[methyl-[1-(2-methyl-4-pyridinyl)piperidin-4-yl]carbamoyl]-2,3-dihydro-1H-inden-1-yl]-6-(trifluoromethyl)-2H-pyridin-5-yl] hydrogen carbonate.

Molecular Properties

Compound Name[1-[(1R)-6-[methyl-[1-(2-methyl-4-pyridinyl)piperidin-4-yl]carbamoyl]-2,3-dihydro-1H-inden-1-yl]-6-(trifluoromethyl)-2H-pyridin-5-yl] hydrogen carbonate
PubChem CID66826633
Molecular FormulaC29H31F3N4O4
Molecular Weight556.59 g/mol
Exact Mass556.23
IUPAC Name[1-[(1R)-6-[methyl-[1-(2-methyl-4-pyridinyl)piperidin-4-yl]carbamoyl]-2,3-dihydro-1H-inden-1-yl]-6-(trifluoromethyl)-2H-pyridin-5-yl] hydrogen carbonate
SMILESCc1cc(N2CCC(N(C)C(=O)c3ccc4c(c3)[C@H](N3CC=CC(OC(=O)O)=C3C(F)(F)F)CC4)CC2)ccn1
InChIInChI=1S/C29H31F3N4O4/c1-18-16-22(9-12-33-18)35-14-10-21(11-15-35)34(2)27(37)20-6-5-19-7-8-24(23(19)17-20)36-13-3-4-25(40-28(38)39)26(36)29(30,31)32/h3-6,9,12,16-17,21,24H,7-8,10-11,13-15H2,1-2H3,(H,38,39)/t24-/m1/s1
InChIKeyRCROMNLHPAKELC-XMMPIXPASA-N
XLogP5.46
TPSA86.21 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.59
LogP ≤ 55.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [1-[(1R)-6-[methyl-[1-(2-methyl-4-pyridinyl)piperidin-4-yl]carbamoyl]-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-[(1R)-6-[methyl-[1-(2-methyl-4-pyridinyl)piperidin-4-yl]carbamoyl]-2,3-dihydro-1H-inden-1-yl]-6-(trifluoromethyl)-2H-pyridin-5-yl] hydrogen carbonate?
The IUPAC name of [1-[(1R)-6-[methyl-[1-(2-methyl-4-pyridinyl)piperidin-4-yl]carbamoyl]-2,3-dihydro-1H-inden-1-yl]-6-(trifluoromethyl)-2H-pyridin-5-yl] hydrogen carbonate (CID 66826633) is [1-[(1R)-6-[methyl-[1-(2-methyl-4-pyridinyl)piperidin-4-yl]carbamoyl]-2,3-dihydro-1H-inden-1-yl]-6-(trifluoromethyl)-2H-pyridin-5-yl] hydrogen carbonate.
What is the SMILES notation for [1-[(1R)-6-[methyl-[1-(2-methyl-4-pyridinyl)piperidin-4-yl]carbamoyl]-2,3-dihydro-1H-inden-1-yl]-6-(trifluoromethyl)-2H-pyridin-5-yl] hydrogen carbonate?
The canonical SMILES for [1-[(1R)-6-[methyl-[1-(2-methyl-4-pyridinyl)piperidin-4-yl]carbamoyl]-2,3-dihydro-1H-inden-1-yl]-6-(trifluoromethyl)-2H-pyridin-5-yl] hydrogen carbonate is Cc1cc(N2CCC(N(C)C(=O)c3ccc4c(c3)[C@H](N3CC=CC(OC(=O)O)=C3C(F)(F)F)CC4)CC2)ccn1.
What is the InChIKey of [1-[(1R)-6-[methyl-[1-(2-methyl-4-pyridinyl)piperidin-4-yl]carbamoyl]-2,3-dihydro-1H-inden-1-yl]-6-(trifluoromethyl)-2H-pyridin-5-yl] hydrogen carbonate?
The InChIKey is RCROMNLHPAKELC-XMMPIXPASA-N. The full InChI is InChI=1S/C29H31F3N4O4/c1-18-16-22(9-12-33-18)35-14-10-21(11-15-35)34(2)27(37)20-6-5-19-7-8-24(23(19)17-20)36-13-3-4-25(40-28(38)39)26(36)29(30,31)32/h3-6,9,12,16-17,21,24H,7-8,10-11,13-15H2,1-2H3,(H,38,39)/t24-/m1/s1.
What are the key properties of [1-[(1R)-6-[methyl-[1-(2-methyl-4-pyridinyl)piperidin-4-yl]carbamoyl]-2,3-dihydro-1H-inden-1-yl]-6-(trifluoromethyl)-2H-pyridin-5-yl] hydrogen carbonate?
[1-[(1R)-6-[methyl-[1-(2-methyl-4-pyridinyl)piperidin-4-yl]carbamoyl]-2,3-dihydro-1H-inden-1-yl]-6-(trifluoromethyl)-2H-pyridin-5-yl] hydrogen carbonate has a molecular weight of 556.59 g/mol, XLogP of 5.46, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(1R)-6-[methyl-[1-(2-methyl-4-pyridinyl)piperidin-4-yl]carbamoyl]-2,3-dihydro-1H-inden-1-yl]-6-(trifluoromethyl)-2H-pyridin-5-yl] hydrogen carbonate is sourced from PubChem (CID 66826633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).