1-[3-fluoro-4-[6-[[1-[[1-(trifluoromethyl)cyclobutyl]methyl]piperidin-4-yl]methoxy]-3-pyridinyl]benzoyl]-2-methylpyrrolidine-2-carboxamide

C30H36F4N4O3 — CID 118109742

About 1-[3-fluoro-4-[6-[[1-[[1-(trifluoromethyl)cyclobutyl]methyl]piperidin-4-yl]methoxy]-3-pyridinyl]benzoyl]-2-methylpyrrolidine-2-carboxamide

1-[3-fluoro-4-[6-[[1-[[1-(trifluoromethyl)cyclobutyl]methyl]piperidin-4-yl]methoxy]-3-pyridinyl]benzoyl]-2-methylpyrrolidine-2-carboxamide (PubChem CID 118109742) has the molecular formula C30H36F4N4O3 and a molecular weight of 576.64 g/mol. Its IUPAC name is 1-[3-fluoro-4-[6-[[1-[[1-(trifluoromethyl)cyclobutyl]methyl]piperidin-4-yl]methoxy]-3-pyridinyl]benzoyl]-2-methylpyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: 1-[3-fluoro-4-[6-[[1-[[1-(trifluoromethyl)cyclobutyl]methyl]piperidin-4-yl]methoxy]-3-pyridinyl]benzoyl]-2-methylpyrrolidine-2-carboxamide
• PubChem CID: 118109742
• Molecular Formula: C30H36F4N4O3
• Molecular Weight: 576.64 g/mol
• Exact Mass: 576.27
• IUPAC Name: 1-[3-fluoro-4-[6-[[1-[[1-(trifluoromethyl)cyclobutyl]methyl]piperidin-4-yl]methoxy]-3-pyridinyl]benzoyl]-2-methylpyrrolidine-2-carboxamide
• SMILES: CC1(C(N)=O)CCCN1C(=O)c1ccc(-c2ccc(OCC3CCN(CC4(C(F)(F)F)CCC4)CC3)nc2)c(F)c1
• InChI: InChI=1S/C30H36F4N4O3/c1-28(27(35)40)10-3-13-38(28)26(39)21-4-6-23(24(31)16-21)22-5-7-25(36-17-22)41-18-20-8-14-37(15-9-20)19-29(11-2-12-29)30(32,33)34/h4-7,16-17,20H,2-3,8-15,18-19H2,1H3,(H2,35,40)
• InChIKey: DLVOZIGFZPAJLD-UHFFFAOYSA-N
• XLogP: 5.19
• TPSA: 88.76 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	576.64
LogP ≤ 5	5.19
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-[3-fluoro-4-[6-[[1-[[1-(trifluoromethyl)cyclobutyl]methyl]piperidin-4-yl]methoxy]-3-pyridinyl]benzoyl]-2-methylpyrrolidine-2-carboxamide?

The IUPAC name of 1-[3-fluoro-4-[6-[[1-[[1-(trifluoromethyl)cyclobutyl]methyl]piperidin-4-yl]methoxy]-3-pyridinyl]benzoyl]-2-methylpyrrolidine-2-carboxamide (CID 118109742) is 1-[3-fluoro-4-[6-[[1-[[1-(trifluoromethyl)cyclobutyl]methyl]piperidin-4-yl]methoxy]-3-pyridinyl]benzoyl]-2-methylpyrrolidine-2-carboxamide.

What is the SMILES notation for 1-[3-fluoro-4-[6-[[1-[[1-(trifluoromethyl)cyclobutyl]methyl]piperidin-4-yl]methoxy]-3-pyridinyl]benzoyl]-2-methylpyrrolidine-2-carboxamide?

The canonical SMILES for 1-[3-fluoro-4-[6-[[1-[[1-(trifluoromethyl)cyclobutyl]methyl]piperidin-4-yl]methoxy]-3-pyridinyl]benzoyl]-2-methylpyrrolidine-2-carboxamide is CC1(C(N)=O)CCCN1C(=O)c1ccc(-c2ccc(OCC3CCN(CC4(C(F)(F)F)CCC4)CC3)nc2)c(F)c1.

What is the InChIKey of 1-[3-fluoro-4-[6-[[1-[[1-(trifluoromethyl)cyclobutyl]methyl]piperidin-4-yl]methoxy]-3-pyridinyl]benzoyl]-2-methylpyrrolidine-2-carboxamide?

The InChIKey is DLVOZIGFZPAJLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36F4N4O3/c1-28(27(35)40)10-3-13-38(28)26(39)21-4-6-23(24(31)16-21)22-5-7-25(36-17-22)41-18-20-8-14-37(15-9-20)19-29(11-2-12-29)30(32,33)34/h4-7,16-17,20H,2-3,8-15,18-19H2,1H3,(H2,35,40).

What are the key properties of 1-[3-fluoro-4-[6-[[1-[[1-(trifluoromethyl)cyclobutyl]methyl]piperidin-4-yl]methoxy]-3-pyridinyl]benzoyl]-2-methylpyrrolidine-2-carboxamide?

1-[3-fluoro-4-[6-[[1-[[1-(trifluoromethyl)cyclobutyl]methyl]piperidin-4-yl]methoxy]-3-pyridinyl]benzoyl]-2-methylpyrrolidine-2-carboxamide has a molecular weight of 576.64 g/mol, XLogP of 5.19, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-fluoro-4-[6-[[1-[[1-(trifluoromethyl)cyclobutyl]methyl]piperidin-4-yl]methoxy]-3-pyridinyl]benzoyl]-2-methylpyrrolidine-2-carboxamide is sourced from PubChem (CID 118109742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).