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

C28H29F3N4O3 — CID 66825884

IUPAC1-[6-[methyl-(1-pyridin-4-ylpiperidin-4-yl)carbamoyl]-2,3-dihydro-1H-inden-1-yl]-4-(trifluoromethyl)-2H-pyridine-3-carboxylic acid
SMILESCN(C(=O)c1ccc2c(c1)C(N1C=CC(C(F)(F)F)=C(C(=O)O)C1)CC2)C1CCN(c2ccncc2)CC1
InChIInChI=1S/C28H29F3N4O3/c1-33(20-8-13-34(14-9-20)21-6-11-32-12-7-21)26(36)19-3-2-18-4-5-25(22(18)16-19)35-15-10-24(28(29,30)31)23(17-35)27(37)38/h2-3,6-7,10-12,15-16,20,25H,4-5,8-9,13-14,17H2,1H3,(H,37,38)
InChIKeyWNHVSFWEKZTGKT-UHFFFAOYSA-N
MW526.56 g/mol
LogP4.58
Rot. Bonds5

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

1-[6-[methyl-(1-pyridin-4-ylpiperidin-4-yl)carbamoyl]-2,3-dihydro-1H-inden-1-yl]-4-(trifluoromethyl)-2H-pyridine-3-carboxylic acid (PubChem CID 66825884) has the molecular formula C28H29F3N4O3 and a molecular weight of 526.56 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-pyridine-3-carboxylic acid.

Molecular Properties

Compound Name1-[6-[methyl-(1-pyridin-4-ylpiperidin-4-yl)carbamoyl]-2,3-dihydro-1H-inden-1-yl]-4-(trifluoromethyl)-2H-pyridine-3-carboxylic acid
PubChem CID66825884
Molecular FormulaC28H29F3N4O3
Molecular Weight526.56 g/mol
Exact Mass526.22
IUPAC Name1-[6-[methyl-(1-pyridin-4-ylpiperidin-4-yl)carbamoyl]-2,3-dihydro-1H-inden-1-yl]-4-(trifluoromethyl)-2H-pyridine-3-carboxylic acid
SMILESCN(C(=O)c1ccc2c(c1)C(N1C=CC(C(F)(F)F)=C(C(=O)O)C1)CC2)C1CCN(c2ccncc2)CC1
InChIInChI=1S/C28H29F3N4O3/c1-33(20-8-13-34(14-9-20)21-6-11-32-12-7-21)26(36)19-3-2-18-4-5-25(22(18)16-19)35-15-10-24(28(29,30)31)23(17-35)27(37)38/h2-3,6-7,10-12,15-16,20,25H,4-5,8-9,13-14,17H2,1H3,(H,37,38)
InChIKeyWNHVSFWEKZTGKT-UHFFFAOYSA-N
XLogP4.58
TPSA76.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.56
LogP ≤ 54.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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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-pyridine-3-carboxylic acid?
The IUPAC name of 1-[6-[methyl-(1-pyridin-4-ylpiperidin-4-yl)carbamoyl]-2,3-dihydro-1H-inden-1-yl]-4-(trifluoromethyl)-2H-pyridine-3-carboxylic acid (CID 66825884) is 1-[6-[methyl-(1-pyridin-4-ylpiperidin-4-yl)carbamoyl]-2,3-dihydro-1H-inden-1-yl]-4-(trifluoromethyl)-2H-pyridine-3-carboxylic acid.
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-pyridine-3-carboxylic acid?
The canonical SMILES for 1-[6-[methyl-(1-pyridin-4-ylpiperidin-4-yl)carbamoyl]-2,3-dihydro-1H-inden-1-yl]-4-(trifluoromethyl)-2H-pyridine-3-carboxylic acid is CN(C(=O)c1ccc2c(c1)C(N1C=CC(C(F)(F)F)=C(C(=O)O)C1)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-pyridine-3-carboxylic acid?
The InChIKey is WNHVSFWEKZTGKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29F3N4O3/c1-33(20-8-13-34(14-9-20)21-6-11-32-12-7-21)26(36)19-3-2-18-4-5-25(22(18)16-19)35-15-10-24(28(29,30)31)23(17-35)27(37)38/h2-3,6-7,10-12,15-16,20,25H,4-5,8-9,13-14,17H2,1H3,(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-pyridine-3-carboxylic acid?
1-[6-[methyl-(1-pyridin-4-ylpiperidin-4-yl)carbamoyl]-2,3-dihydro-1H-inden-1-yl]-4-(trifluoromethyl)-2H-pyridine-3-carboxylic acid has a molecular weight of 526.56 g/mol, XLogP of 4.58, 5 rotatable bonds, 1 hydrogen bond donors, and 5 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-pyridine-3-carboxylic acid is sourced from PubChem (CID 66825884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).