N-[6-[[1-(2-tert-butylpyrimidin-4-yl)piperidin-4-yl]-methylcarbamoyl]-2,3-dihydro-1H-inden-1-yl]-2-(trifluoromethyl)pyridine-3-carboxamide

C31H35F3N6O2 — CID 66798425

About N-[6-[[1-(2-tert-butylpyrimidin-4-yl)piperidin-4-yl]-methylcarbamoyl]-2,3-dihydro-1H-inden-1-yl]-2-(trifluoromethyl)pyridine-3-carboxamide

N-[6-[[1-(2-tert-butylpyrimidin-4-yl)piperidin-4-yl]-methylcarbamoyl]-2,3-dihydro-1H-inden-1-yl]-2-(trifluoromethyl)pyridine-3-carboxamide (PubChem CID 66798425) has the molecular formula C31H35F3N6O2 and a molecular weight of 580.66 g/mol. Its IUPAC name is N-[6-[[1-(2-tert-butylpyrimidin-4-yl)piperidin-4-yl]-methylcarbamoyl]-2,3-dihydro-1H-inden-1-yl]-2-(trifluoromethyl)pyridine-3-carboxamide.

Molecular Properties

• Compound Name: N-[6-[[1-(2-tert-butylpyrimidin-4-yl)piperidin-4-yl]-methylcarbamoyl]-2,3-dihydro-1H-inden-1-yl]-2-(trifluoromethyl)pyridine-3-carboxamide
• PubChem CID: 66798425
• Molecular Formula: C31H35F3N6O2
• Molecular Weight: 580.66 g/mol
• Exact Mass: 580.28
• IUPAC Name: N-[6-[[1-(2-tert-butylpyrimidin-4-yl)piperidin-4-yl]-methylcarbamoyl]-2,3-dihydro-1H-inden-1-yl]-2-(trifluoromethyl)pyridine-3-carboxamide
• SMILES: CN(C(=O)c1ccc2c(c1)C(NC(=O)c1cccnc1C(F)(F)F)CC2)C1CCN(c2ccnc(C(C)(C)C)n2)CC1
• InChI: InChI=1S/C31H35F3N6O2/c1-30(2,3)29-36-15-11-25(38-29)40-16-12-21(13-17-40)39(4)28(42)20-8-7-19-9-10-24(23(19)18-20)37-27(41)22-6-5-14-35-26(22)31(32,33)34/h5-8,11,14-15,18,21,24H,9-10,12-13,16-17H2,1-4H3,(H,37,41)
• InChIKey: CWGWKYZBVKPNOB-UHFFFAOYSA-N
• XLogP: 5.35
• TPSA: 91.32 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	580.66
LogP ≤ 5	5.35
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[6-[[1-(2-tert-butylpyrimidin-4-yl)piperidin-4-yl]-methylcarbamoyl]-2,3-dihydro-1H-inden-1-yl]-2-(trifluoromethyl)pyridine-3-carboxamide?

The IUPAC name of N-[6-[[1-(2-tert-butylpyrimidin-4-yl)piperidin-4-yl]-methylcarbamoyl]-2,3-dihydro-1H-inden-1-yl]-2-(trifluoromethyl)pyridine-3-carboxamide (CID 66798425) is N-[6-[[1-(2-tert-butylpyrimidin-4-yl)piperidin-4-yl]-methylcarbamoyl]-2,3-dihydro-1H-inden-1-yl]-2-(trifluoromethyl)pyridine-3-carboxamide.

What is the SMILES notation for N-[6-[[1-(2-tert-butylpyrimidin-4-yl)piperidin-4-yl]-methylcarbamoyl]-2,3-dihydro-1H-inden-1-yl]-2-(trifluoromethyl)pyridine-3-carboxamide?

The canonical SMILES for N-[6-[[1-(2-tert-butylpyrimidin-4-yl)piperidin-4-yl]-methylcarbamoyl]-2,3-dihydro-1H-inden-1-yl]-2-(trifluoromethyl)pyridine-3-carboxamide is CN(C(=O)c1ccc2c(c1)C(NC(=O)c1cccnc1C(F)(F)F)CC2)C1CCN(c2ccnc(C(C)(C)C)n2)CC1.

What is the InChIKey of N-[6-[[1-(2-tert-butylpyrimidin-4-yl)piperidin-4-yl]-methylcarbamoyl]-2,3-dihydro-1H-inden-1-yl]-2-(trifluoromethyl)pyridine-3-carboxamide?

The InChIKey is CWGWKYZBVKPNOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35F3N6O2/c1-30(2,3)29-36-15-11-25(38-29)40-16-12-21(13-17-40)39(4)28(42)20-8-7-19-9-10-24(23(19)18-20)37-27(41)22-6-5-14-35-26(22)31(32,33)34/h5-8,11,14-15,18,21,24H,9-10,12-13,16-17H2,1-4H3,(H,37,41).

What are the key properties of N-[6-[[1-(2-tert-butylpyrimidin-4-yl)piperidin-4-yl]-methylcarbamoyl]-2,3-dihydro-1H-inden-1-yl]-2-(trifluoromethyl)pyridine-3-carboxamide?

N-[6-[[1-(2-tert-butylpyrimidin-4-yl)piperidin-4-yl]-methylcarbamoyl]-2,3-dihydro-1H-inden-1-yl]-2-(trifluoromethyl)pyridine-3-carboxamide has a molecular weight of 580.66 g/mol, XLogP of 5.35, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[6-[[1-(2-tert-butylpyrimidin-4-yl)piperidin-4-yl]-methylcarbamoyl]-2,3-dihydro-1H-inden-1-yl]-2-(trifluoromethyl)pyridine-3-carboxamide is sourced from PubChem (CID 66798425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).