1-[(1R)-6-[methyl-[1-(2-methyl-4-pyridinyl)piperidin-4-yl]carbamoyl]-2,3-dihydro-1H-inden-1-yl]-2-(trifluoromethyl)-2H-pyridine-3-carboxylic acid

C29H31F3N4O3 — CID 66826632

IUPAC1-[(1R)-6-[methyl-[1-(2-methyl-4-pyridinyl)piperidin-4-yl]carbamoyl]-2,3-dihydro-1H-inden-1-yl]-2-(trifluoromethyl)-2H-pyridine-3-carboxylic acid
SMILESCc1cc(N2CCC(N(C)C(=O)c3ccc4c(c3)[C@H](N3C=CC=C(C(=O)O)C3C(F)(F)F)CC4)CC2)ccn1
InChIInChI=1S/C29H31F3N4O3/c1-18-16-22(9-12-33-18)35-14-10-21(11-15-35)34(2)27(37)20-6-5-19-7-8-25(24(19)17-20)36-13-3-4-23(28(38)39)26(36)29(30,31)32/h3-6,9,12-13,16-17,21,25-26H,7-8,10-11,14-15H2,1-2H3,(H,38,39)/t25-,26?/m1/s1
InChIKeyKZTJHRNTSJVTQY-DCWQJPKNSA-N
MW540.59 g/mol
LogP4.89
Rot. Bonds5

About 1-[(1R)-6-[methyl-[1-(2-methyl-4-pyridinyl)piperidin-4-yl]carbamoyl]-2,3-dihydro-1H-inden-1-yl]-2-(trifluoromethyl)-2H-pyridine-3-carboxylic acid

1-[(1R)-6-[methyl-[1-(2-methyl-4-pyridinyl)piperidin-4-yl]carbamoyl]-2,3-dihydro-1H-inden-1-yl]-2-(trifluoromethyl)-2H-pyridine-3-carboxylic acid (PubChem CID 66826632) has the molecular formula C29H31F3N4O3 and a molecular weight of 540.59 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]-2-(trifluoromethyl)-2H-pyridine-3-carboxylic acid.

Molecular Properties

Compound Name1-[(1R)-6-[methyl-[1-(2-methyl-4-pyridinyl)piperidin-4-yl]carbamoyl]-2,3-dihydro-1H-inden-1-yl]-2-(trifluoromethyl)-2H-pyridine-3-carboxylic acid
PubChem CID66826632
Molecular FormulaC29H31F3N4O3
Molecular Weight540.59 g/mol
Exact Mass540.23
IUPAC Name1-[(1R)-6-[methyl-[1-(2-methyl-4-pyridinyl)piperidin-4-yl]carbamoyl]-2,3-dihydro-1H-inden-1-yl]-2-(trifluoromethyl)-2H-pyridine-3-carboxylic acid
SMILESCc1cc(N2CCC(N(C)C(=O)c3ccc4c(c3)[C@H](N3C=CC=C(C(=O)O)C3C(F)(F)F)CC4)CC2)ccn1
InChIInChI=1S/C29H31F3N4O3/c1-18-16-22(9-12-33-18)35-14-10-21(11-15-35)34(2)27(37)20-6-5-19-7-8-25(24(19)17-20)36-13-3-4-23(28(38)39)26(36)29(30,31)32/h3-6,9,12-13,16-17,21,25-26H,7-8,10-11,14-15H2,1-2H3,(H,38,39)/t25-,26?/m1/s1
InChIKeyKZTJHRNTSJVTQY-DCWQJPKNSA-N
XLogP4.89
TPSA76.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500540.59
LogP ≤ 54.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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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]-2-(trifluoromethyl)-2H-pyridine-3-carboxylic acid?
The IUPAC name of 1-[(1R)-6-[methyl-[1-(2-methyl-4-pyridinyl)piperidin-4-yl]carbamoyl]-2,3-dihydro-1H-inden-1-yl]-2-(trifluoromethyl)-2H-pyridine-3-carboxylic acid (CID 66826632) is 1-[(1R)-6-[methyl-[1-(2-methyl-4-pyridinyl)piperidin-4-yl]carbamoyl]-2,3-dihydro-1H-inden-1-yl]-2-(trifluoromethyl)-2H-pyridine-3-carboxylic acid.
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]-2-(trifluoromethyl)-2H-pyridine-3-carboxylic acid?
The canonical SMILES for 1-[(1R)-6-[methyl-[1-(2-methyl-4-pyridinyl)piperidin-4-yl]carbamoyl]-2,3-dihydro-1H-inden-1-yl]-2-(trifluoromethyl)-2H-pyridine-3-carboxylic acid is Cc1cc(N2CCC(N(C)C(=O)c3ccc4c(c3)[C@H](N3C=CC=C(C(=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]-2-(trifluoromethyl)-2H-pyridine-3-carboxylic acid?
The InChIKey is KZTJHRNTSJVTQY-DCWQJPKNSA-N. The full InChI is InChI=1S/C29H31F3N4O3/c1-18-16-22(9-12-33-18)35-14-10-21(11-15-35)34(2)27(37)20-6-5-19-7-8-25(24(19)17-20)36-13-3-4-23(28(38)39)26(36)29(30,31)32/h3-6,9,12-13,16-17,21,25-26H,7-8,10-11,14-15H2,1-2H3,(H,38,39)/t25-,26?/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]-2-(trifluoromethyl)-2H-pyridine-3-carboxylic acid?
1-[(1R)-6-[methyl-[1-(2-methyl-4-pyridinyl)piperidin-4-yl]carbamoyl]-2,3-dihydro-1H-inden-1-yl]-2-(trifluoromethyl)-2H-pyridine-3-carboxylic acid has a molecular weight of 540.59 g/mol, XLogP of 4.89, 5 rotatable bonds, 1 hydrogen bond donors, and 5 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]-2-(trifluoromethyl)-2H-pyridine-3-carboxylic acid is sourced from PubChem (CID 66826632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).