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

C30H37F3N4O3 — CID 90017310

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

1-[4-[6-[[1-[[1-(trifluoromethyl)cyclopentyl]methyl]piperidin-4-yl]methoxy]-3-pyridinyl]benzoyl]pyrrolidine-2-carboxamide (PubChem CID 90017310) has the molecular formula C30H37F3N4O3 and a molecular weight of 558.65 g/mol. Its IUPAC name is 1-[4-[6-[[1-[[1-(trifluoromethyl)cyclopentyl]methyl]piperidin-4-yl]methoxy]-3-pyridinyl]benzoyl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: 1-[4-[6-[[1-[[1-(trifluoromethyl)cyclopentyl]methyl]piperidin-4-yl]methoxy]-3-pyridinyl]benzoyl]pyrrolidine-2-carboxamide
• PubChem CID: 90017310
• Molecular Formula: C30H37F3N4O3
• Molecular Weight: 558.65 g/mol
• Exact Mass: 558.28
• IUPAC Name: 1-[4-[6-[[1-[[1-(trifluoromethyl)cyclopentyl]methyl]piperidin-4-yl]methoxy]-3-pyridinyl]benzoyl]pyrrolidine-2-carboxamide
• SMILES: NC(=O)C1CCCN1C(=O)c1ccc(-c2ccc(OCC3CCN(CC4(C(F)(F)F)CCCC4)CC3)nc2)cc1
• InChI: InChI=1S/C30H37F3N4O3/c31-30(32,33)29(13-1-2-14-29)20-36-16-11-21(12-17-36)19-40-26-10-9-24(18-35-26)22-5-7-23(8-6-22)28(39)37-15-3-4-25(37)27(34)38/h5-10,18,21,25H,1-4,11-17,19-20H2,(H2,34,38)
• InChIKey: QPYHRQCVLGWVMR-UHFFFAOYSA-N
• XLogP: 5.05
• TPSA: 88.76 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	558.65
LogP ≤ 5	5.05
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 1-[4-[6-[[1-[[1-(trifluoromethyl)cyclopentyl]methyl]piperidin-4-yl]methoxy]-3-pyridinyl]benzoyl]pyrrolidine-2-carboxamide (CID 90017310) is 1-[4-[6-[[1-[[1-(trifluoromethyl)cyclopentyl]methyl]piperidin-4-yl]methoxy]-3-pyridinyl]benzoyl]pyrrolidine-2-carboxamide.

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

The canonical SMILES for 1-[4-[6-[[1-[[1-(trifluoromethyl)cyclopentyl]methyl]piperidin-4-yl]methoxy]-3-pyridinyl]benzoyl]pyrrolidine-2-carboxamide is NC(=O)C1CCCN1C(=O)c1ccc(-c2ccc(OCC3CCN(CC4(C(F)(F)F)CCCC4)CC3)nc2)cc1.

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

The InChIKey is QPYHRQCVLGWVMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H37F3N4O3/c31-30(32,33)29(13-1-2-14-29)20-36-16-11-21(12-17-36)19-40-26-10-9-24(18-35-26)22-5-7-23(8-6-22)28(39)37-15-3-4-25(37)27(34)38/h5-10,18,21,25H,1-4,11-17,19-20H2,(H2,34,38).

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

1-[4-[6-[[1-[[1-(trifluoromethyl)cyclopentyl]methyl]piperidin-4-yl]methoxy]-3-pyridinyl]benzoyl]pyrrolidine-2-carboxamide has a molecular weight of 558.65 g/mol, XLogP of 5.05, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[6-[[1-[[1-(trifluoromethyl)cyclopentyl]methyl]piperidin-4-yl]methoxy]-3-pyridinyl]benzoyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 90017310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).