N-[1-[(1-carbamoylcyclobutyl)methyl]piperidin-4-yl]-N-cyclopropyl-4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)benzamide;ethane

C28H44F3N3O3 — CID 143594511

About N-[1-[(1-carbamoylcyclobutyl)methyl]piperidin-4-yl]-N-cyclopropyl-4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)benzamide;ethane

N-[1-[(1-carbamoylcyclobutyl)methyl]piperidin-4-yl]-N-cyclopropyl-4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)benzamide;ethane (PubChem CID 143594511) has the molecular formula C28H44F3N3O3 and a molecular weight of 527.67 g/mol. Its IUPAC name is N-[1-[(1-carbamoylcyclobutyl)methyl]piperidin-4-yl]-N-cyclopropyl-4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)benzamide;ethane.

Molecular Properties

• Compound Name: N-[1-[(1-carbamoylcyclobutyl)methyl]piperidin-4-yl]-N-cyclopropyl-4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)benzamide;ethane
• PubChem CID: 143594511
• Molecular Formula: C28H44F3N3O3
• Molecular Weight: 527.67 g/mol
• Exact Mass: 527.33
• IUPAC Name: N-[1-[(1-carbamoylcyclobutyl)methyl]piperidin-4-yl]-N-cyclopropyl-4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)benzamide;ethane
• SMILES: CC.CC.CC(O)(c1ccc(C(=O)N(C2CC2)C2CCN(CC3(C(N)=O)CCC3)CC2)cc1)C(F)(F)F
• InChI: InChI=1S/C24H32F3N3O3.2C2H6/c1-22(33,24(25,26)27)17-5-3-16(4-6-17)20(31)30(18-7-8-18)19-9-13-29(14-10-19)15-23(21(28)32)11-2-12-23;2*1-2/h3-6,18-19,33H,2,7-15H2,1H3,(H2,28,32);2*1-2H3
• InChIKey: VOTHIZVMVYYWRW-UHFFFAOYSA-N
• XLogP: 5.23
• TPSA: 86.87 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	527.67
LogP ≤ 5	5.23
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of N-[1-[(1-carbamoylcyclobutyl)methyl]piperidin-4-yl]-N-cyclopropyl-4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)benzamide;ethane?

The IUPAC name of N-[1-[(1-carbamoylcyclobutyl)methyl]piperidin-4-yl]-N-cyclopropyl-4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)benzamide;ethane (CID 143594511) is N-[1-[(1-carbamoylcyclobutyl)methyl]piperidin-4-yl]-N-cyclopropyl-4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)benzamide;ethane.

What is the SMILES notation for N-[1-[(1-carbamoylcyclobutyl)methyl]piperidin-4-yl]-N-cyclopropyl-4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)benzamide;ethane?

The canonical SMILES for N-[1-[(1-carbamoylcyclobutyl)methyl]piperidin-4-yl]-N-cyclopropyl-4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)benzamide;ethane is CC.CC.CC(O)(c1ccc(C(=O)N(C2CC2)C2CCN(CC3(C(N)=O)CCC3)CC2)cc1)C(F)(F)F.

What is the InChIKey of N-[1-[(1-carbamoylcyclobutyl)methyl]piperidin-4-yl]-N-cyclopropyl-4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)benzamide;ethane?

The InChIKey is VOTHIZVMVYYWRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32F3N3O3.2C2H6/c1-22(33,24(25,26)27)17-5-3-16(4-6-17)20(31)30(18-7-8-18)19-9-13-29(14-10-19)15-23(21(28)32)11-2-12-23;2*1-2/h3-6,18-19,33H,2,7-15H2,1H3,(H2,28,32);2*1-2H3.

What are the key properties of N-[1-[(1-carbamoylcyclobutyl)methyl]piperidin-4-yl]-N-cyclopropyl-4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)benzamide;ethane?

N-[1-[(1-carbamoylcyclobutyl)methyl]piperidin-4-yl]-N-cyclopropyl-4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)benzamide;ethane has a molecular weight of 527.67 g/mol, XLogP of 5.23, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[(1-carbamoylcyclobutyl)methyl]piperidin-4-yl]-N-cyclopropyl-4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)benzamide;ethane is sourced from PubChem (CID 143594511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).