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

C30H33F3N4O3 — CID 66825510

IUPAC1-[3,3-dimethyl-6-[methyl-(1-pyridin-4-ylpiperidin-4-yl)carbamoyl]-1,2-dihydroinden-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(C)C)C1CCN(c2ccncc2)CC1
InChIInChI=1S/C30H33F3N4O3/c1-29(2)17-26(37-15-10-25(30(31,32)33)23(18-37)28(39)40)22-16-19(4-5-24(22)29)27(38)35(3)20-8-13-36(14-9-20)21-6-11-34-12-7-21/h4-7,10-12,15-16,20,26H,8-9,13-14,17-18H2,1-3H3,(H,39,40)
InChIKeyNPVZCMZXIMDVJA-UHFFFAOYSA-N
MW554.61 g/mol
LogP5.32
Rot. Bonds5

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

1-[3,3-dimethyl-6-[methyl-(1-pyridin-4-ylpiperidin-4-yl)carbamoyl]-1,2-dihydroinden-1-yl]-4-(trifluoromethyl)-2H-pyridine-3-carboxylic acid (PubChem CID 66825510) has the molecular formula C30H33F3N4O3 and a molecular weight of 554.61 g/mol. Its IUPAC name is 1-[3,3-dimethyl-6-[methyl-(1-pyridin-4-ylpiperidin-4-yl)carbamoyl]-1,2-dihydroinden-1-yl]-4-(trifluoromethyl)-2H-pyridine-3-carboxylic acid.

Molecular Properties

Compound Name1-[3,3-dimethyl-6-[methyl-(1-pyridin-4-ylpiperidin-4-yl)carbamoyl]-1,2-dihydroinden-1-yl]-4-(trifluoromethyl)-2H-pyridine-3-carboxylic acid
PubChem CID66825510
Molecular FormulaC30H33F3N4O3
Molecular Weight554.61 g/mol
Exact Mass554.25
IUPAC Name1-[3,3-dimethyl-6-[methyl-(1-pyridin-4-ylpiperidin-4-yl)carbamoyl]-1,2-dihydroinden-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(C)C)C1CCN(c2ccncc2)CC1
InChIInChI=1S/C30H33F3N4O3/c1-29(2)17-26(37-15-10-25(30(31,32)33)23(18-37)28(39)40)22-16-19(4-5-24(22)29)27(38)35(3)20-8-13-36(14-9-20)21-6-11-34-12-7-21/h4-7,10-12,15-16,20,26H,8-9,13-14,17-18H2,1-3H3,(H,39,40)
InChIKeyNPVZCMZXIMDVJA-UHFFFAOYSA-N
XLogP5.32
TPSA76.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.61
LogP ≤ 55.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 1-[3,3-dimethyl-6-[methyl-(1-pyridin-4-ylpiperidin-4-yl)carbamoyl]-1,2-dihydroinden-1-yl]-4-(trifluoromethyl)-2H-pyridine-3-carboxylic acid with MolForge

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Related Compounds

CID 56941151
CID 56941151
CID 56941291
CID 56941291
CID 56941293
CID 56941293
CID 56941726
CID 56941726
CID 56941728
CID 56941728
CID 56941868
CID 56941868
CID 56942922
CID 56942922
CID 59505207
CID 59505207
CID 59505308
CID 59505308
CID 59505335
CID 59505335
CID 59505537
CID 59505537
CID 59505662
CID 59505662

Frequently Asked Questions

What is the IUPAC name of 1-[3,3-dimethyl-6-[methyl-(1-pyridin-4-ylpiperidin-4-yl)carbamoyl]-1,2-dihydroinden-1-yl]-4-(trifluoromethyl)-2H-pyridine-3-carboxylic acid?
The IUPAC name of 1-[3,3-dimethyl-6-[methyl-(1-pyridin-4-ylpiperidin-4-yl)carbamoyl]-1,2-dihydroinden-1-yl]-4-(trifluoromethyl)-2H-pyridine-3-carboxylic acid (CID 66825510) is 1-[3,3-dimethyl-6-[methyl-(1-pyridin-4-ylpiperidin-4-yl)carbamoyl]-1,2-dihydroinden-1-yl]-4-(trifluoromethyl)-2H-pyridine-3-carboxylic acid.
What is the SMILES notation for 1-[3,3-dimethyl-6-[methyl-(1-pyridin-4-ylpiperidin-4-yl)carbamoyl]-1,2-dihydroinden-1-yl]-4-(trifluoromethyl)-2H-pyridine-3-carboxylic acid?
The canonical SMILES for 1-[3,3-dimethyl-6-[methyl-(1-pyridin-4-ylpiperidin-4-yl)carbamoyl]-1,2-dihydroinden-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(C)C)C1CCN(c2ccncc2)CC1.
What is the InChIKey of 1-[3,3-dimethyl-6-[methyl-(1-pyridin-4-ylpiperidin-4-yl)carbamoyl]-1,2-dihydroinden-1-yl]-4-(trifluoromethyl)-2H-pyridine-3-carboxylic acid?
The InChIKey is NPVZCMZXIMDVJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33F3N4O3/c1-29(2)17-26(37-15-10-25(30(31,32)33)23(18-37)28(39)40)22-16-19(4-5-24(22)29)27(38)35(3)20-8-13-36(14-9-20)21-6-11-34-12-7-21/h4-7,10-12,15-16,20,26H,8-9,13-14,17-18H2,1-3H3,(H,39,40).
What are the key properties of 1-[3,3-dimethyl-6-[methyl-(1-pyridin-4-ylpiperidin-4-yl)carbamoyl]-1,2-dihydroinden-1-yl]-4-(trifluoromethyl)-2H-pyridine-3-carboxylic acid?
1-[3,3-dimethyl-6-[methyl-(1-pyridin-4-ylpiperidin-4-yl)carbamoyl]-1,2-dihydroinden-1-yl]-4-(trifluoromethyl)-2H-pyridine-3-carboxylic acid has a molecular weight of 554.61 g/mol, XLogP of 5.32, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3,3-dimethyl-6-[methyl-(1-pyridin-4-ylpiperidin-4-yl)carbamoyl]-1,2-dihydroinden-1-yl]-4-(trifluoromethyl)-2H-pyridine-3-carboxylic acid is sourced from PubChem (CID 66825510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).