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

C29H34F4N4O3 — CID 90017440

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

(2S)-1-[2-fluoro-4-[6-[[1-[[1-(trifluoromethyl)cyclobutyl]methyl]piperidin-4-yl]methoxy]-3-pyridinyl]benzoyl]pyrrolidine-2-carboxamide (PubChem CID 90017440) has the molecular formula C29H34F4N4O3 and a molecular weight of 562.61 g/mol. Its IUPAC name is (2S)-1-[2-fluoro-4-[6-[[1-[[1-(trifluoromethyl)cyclobutyl]methyl]piperidin-4-yl]methoxy]-3-pyridinyl]benzoyl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S)-1-[2-fluoro-4-[6-[[1-[[1-(trifluoromethyl)cyclobutyl]methyl]piperidin-4-yl]methoxy]-3-pyridinyl]benzoyl]pyrrolidine-2-carboxamide
• PubChem CID: 90017440
• Molecular Formula: C29H34F4N4O3
• Molecular Weight: 562.61 g/mol
• Exact Mass: 562.26
• IUPAC Name: (2S)-1-[2-fluoro-4-[6-[[1-[[1-(trifluoromethyl)cyclobutyl]methyl]piperidin-4-yl]methoxy]-3-pyridinyl]benzoyl]pyrrolidine-2-carboxamide
• SMILES: NC(=O)[C@@H]1CCCN1C(=O)c1ccc(-c2ccc(OCC3CCN(CC4(C(F)(F)F)CCC4)CC3)nc2)cc1F
• InChI: InChI=1S/C29H34F4N4O3/c30-23-15-20(4-6-22(23)27(39)37-12-1-3-24(37)26(34)38)21-5-7-25(35-16-21)40-17-19-8-13-36(14-9-19)18-28(10-2-11-28)29(31,32)33/h4-7,15-16,19,24H,1-3,8-14,17-18H2,(H2,34,38)/t24-/m0/s1
• InChIKey: RQTSCLHQDXFXSR-DEOSSOPVSA-N
• XLogP: 4.80
• TPSA: 88.76 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	562.61
LogP ≤ 5	4.80
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of (2S)-1-[2-fluoro-4-[6-[[1-[[1-(trifluoromethyl)cyclobutyl]methyl]piperidin-4-yl]methoxy]-3-pyridinyl]benzoyl]pyrrolidine-2-carboxamide (CID 90017440) is (2S)-1-[2-fluoro-4-[6-[[1-[[1-(trifluoromethyl)cyclobutyl]methyl]piperidin-4-yl]methoxy]-3-pyridinyl]benzoyl]pyrrolidine-2-carboxamide.

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

The canonical SMILES for (2S)-1-[2-fluoro-4-[6-[[1-[[1-(trifluoromethyl)cyclobutyl]methyl]piperidin-4-yl]methoxy]-3-pyridinyl]benzoyl]pyrrolidine-2-carboxamide is NC(=O)[C@@H]1CCCN1C(=O)c1ccc(-c2ccc(OCC3CCN(CC4(C(F)(F)F)CCC4)CC3)nc2)cc1F.

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

The InChIKey is RQTSCLHQDXFXSR-DEOSSOPVSA-N. The full InChI is InChI=1S/C29H34F4N4O3/c30-23-15-20(4-6-22(23)27(39)37-12-1-3-24(37)26(34)38)21-5-7-25(35-16-21)40-17-19-8-13-36(14-9-19)18-28(10-2-11-28)29(31,32)33/h4-7,15-16,19,24H,1-3,8-14,17-18H2,(H2,34,38)/t24-/m0/s1.

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

(2S)-1-[2-fluoro-4-[6-[[1-[[1-(trifluoromethyl)cyclobutyl]methyl]piperidin-4-yl]methoxy]-3-pyridinyl]benzoyl]pyrrolidine-2-carboxamide has a molecular weight of 562.61 g/mol, XLogP of 4.80, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-1-[2-fluoro-4-[6-[[1-[[1-(trifluoromethyl)cyclobutyl]methyl]piperidin-4-yl]methoxy]-3-pyridinyl]benzoyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 90017440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).