1-[4-[2-[[4-[1-(2-cyclopropylacetyl)piperidin-4-yl]-2-methylphenyl]methoxy]-3,5-difluorophenyl]-2-pyridinyl]piperidine-4-carboxylic acid

C35H39F2N3O4 — CID 142798569

About 1-[4-[2-[[4-[1-(2-cyclopropylacetyl)piperidin-4-yl]-2-methylphenyl]methoxy]-3,5-difluorophenyl]-2-pyridinyl]piperidine-4-carboxylic acid

1-[4-[2-[[4-[1-(2-cyclopropylacetyl)piperidin-4-yl]-2-methylphenyl]methoxy]-3,5-difluorophenyl]-2-pyridinyl]piperidine-4-carboxylic acid (PubChem CID 142798569) has the molecular formula C35H39F2N3O4 and a molecular weight of 603.71 g/mol. Its IUPAC name is 1-[4-[2-[[4-[1-(2-cyclopropylacetyl)piperidin-4-yl]-2-methylphenyl]methoxy]-3,5-difluorophenyl]-2-pyridinyl]piperidine-4-carboxylic acid.

Molecular Properties

• Compound Name: 1-[4-[2-[[4-[1-(2-cyclopropylacetyl)piperidin-4-yl]-2-methylphenyl]methoxy]-3,5-difluorophenyl]-2-pyridinyl]piperidine-4-carboxylic acid
• PubChem CID: 142798569
• Molecular Formula: C35H39F2N3O4
• Molecular Weight: 603.71 g/mol
• Exact Mass: 603.29
• IUPAC Name: 1-[4-[2-[[4-[1-(2-cyclopropylacetyl)piperidin-4-yl]-2-methylphenyl]methoxy]-3,5-difluorophenyl]-2-pyridinyl]piperidine-4-carboxylic acid
• SMILES: Cc1cc(C2CCN(C(=O)CC3CC3)CC2)ccc1COc1c(F)cc(F)cc1-c1ccnc(N2CCC(C(=O)O)CC2)c1
• InChI: InChI=1S/C35H39F2N3O4/c1-22-16-26(24-7-14-40(15-8-24)33(41)17-23-2-3-23)4-5-28(22)21-44-34-30(19-29(36)20-31(34)37)27-6-11-38-32(18-27)39-12-9-25(10-13-39)35(42)43/h4-6,11,16,18-20,23-25H,2-3,7-10,12-15,17,21H2,1H3,(H,42,43)
• InChIKey: SVYJYIGGNFXGFT-UHFFFAOYSA-N
• XLogP: 6.72
• TPSA: 82.97 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	603.71
LogP ≤ 5	6.72
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-[[4-[1-(2-cyclopropylacetyl)piperidin-4-yl]-2-methylphenyl]methoxy]-3,5-difluorophenyl]-2-pyridinyl]piperidine-4-carboxylic acid?

The IUPAC name of 1-[4-[2-[[4-[1-(2-cyclopropylacetyl)piperidin-4-yl]-2-methylphenyl]methoxy]-3,5-difluorophenyl]-2-pyridinyl]piperidine-4-carboxylic acid (CID 142798569) is 1-[4-[2-[[4-[1-(2-cyclopropylacetyl)piperidin-4-yl]-2-methylphenyl]methoxy]-3,5-difluorophenyl]-2-pyridinyl]piperidine-4-carboxylic acid.

What is the SMILES notation for 1-[4-[2-[[4-[1-(2-cyclopropylacetyl)piperidin-4-yl]-2-methylphenyl]methoxy]-3,5-difluorophenyl]-2-pyridinyl]piperidine-4-carboxylic acid?

The canonical SMILES for 1-[4-[2-[[4-[1-(2-cyclopropylacetyl)piperidin-4-yl]-2-methylphenyl]methoxy]-3,5-difluorophenyl]-2-pyridinyl]piperidine-4-carboxylic acid is Cc1cc(C2CCN(C(=O)CC3CC3)CC2)ccc1COc1c(F)cc(F)cc1-c1ccnc(N2CCC(C(=O)O)CC2)c1.

What is the InChIKey of 1-[4-[2-[[4-[1-(2-cyclopropylacetyl)piperidin-4-yl]-2-methylphenyl]methoxy]-3,5-difluorophenyl]-2-pyridinyl]piperidine-4-carboxylic acid?

The InChIKey is SVYJYIGGNFXGFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H39F2N3O4/c1-22-16-26(24-7-14-40(15-8-24)33(41)17-23-2-3-23)4-5-28(22)21-44-34-30(19-29(36)20-31(34)37)27-6-11-38-32(18-27)39-12-9-25(10-13-39)35(42)43/h4-6,11,16,18-20,23-25H,2-3,7-10,12-15,17,21H2,1H3,(H,42,43).

What are the key properties of 1-[4-[2-[[4-[1-(2-cyclopropylacetyl)piperidin-4-yl]-2-methylphenyl]methoxy]-3,5-difluorophenyl]-2-pyridinyl]piperidine-4-carboxylic acid?

1-[4-[2-[[4-[1-(2-cyclopropylacetyl)piperidin-4-yl]-2-methylphenyl]methoxy]-3,5-difluorophenyl]-2-pyridinyl]piperidine-4-carboxylic acid has a molecular weight of 603.71 g/mol, XLogP of 6.72, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[2-[[4-[1-(2-cyclopropylacetyl)piperidin-4-yl]-2-methylphenyl]methoxy]-3,5-difluorophenyl]-2-pyridinyl]piperidine-4-carboxylic acid is sourced from PubChem (CID 142798569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).