ethyl 2-[1-[5-[[3-[3,5-bis(trifluoromethyl)phenyl]-3-methyl-2-oxobutyl]amino]-4-(4-fluoro-2-methylphenyl)-2-pyridinyl]piperidin-4-yl]acetate

C34H36F7N3O3 — CID 122512776

About ethyl 2-[1-[5-[[3-[3,5-bis(trifluoromethyl)phenyl]-3-methyl-2-oxobutyl]amino]-4-(4-fluoro-2-methylphenyl)-2-pyridinyl]piperidin-4-yl]acetate

ethyl 2-[1-[5-[[3-[3,5-bis(trifluoromethyl)phenyl]-3-methyl-2-oxobutyl]amino]-4-(4-fluoro-2-methylphenyl)-2-pyridinyl]piperidin-4-yl]acetate (PubChem CID 122512776) has the molecular formula C34H36F7N3O3 and a molecular weight of 667.67 g/mol. Its IUPAC name is ethyl 2-[1-[5-[[3-[3,5-bis(trifluoromethyl)phenyl]-3-methyl-2-oxobutyl]amino]-4-(4-fluoro-2-methylphenyl)-2-pyridinyl]piperidin-4-yl]acetate.

Molecular Properties

• Compound Name: ethyl 2-[1-[5-[[3-[3,5-bis(trifluoromethyl)phenyl]-3-methyl-2-oxobutyl]amino]-4-(4-fluoro-2-methylphenyl)-2-pyridinyl]piperidin-4-yl]acetate
• PubChem CID: 122512776
• Molecular Formula: C34H36F7N3O3
• Molecular Weight: 667.67 g/mol
• Exact Mass: 667.26
• IUPAC Name: ethyl 2-[1-[5-[[3-[3,5-bis(trifluoromethyl)phenyl]-3-methyl-2-oxobutyl]amino]-4-(4-fluoro-2-methylphenyl)-2-pyridinyl]piperidin-4-yl]acetate
• SMILES: CCOC(=O)CC1CCN(c2cc(-c3ccc(F)cc3C)c(NCC(=O)C(C)(C)c3cc(C(F)(F)F)cc(C(F)(F)F)c3)cn2)CC1
• InChI: InChI=1S/C34H36F7N3O3/c1-5-47-31(46)13-21-8-10-44(11-9-21)30-17-27(26-7-6-25(35)12-20(26)2)28(18-43-30)42-19-29(45)32(3,4)22-14-23(33(36,37)38)16-24(15-22)34(39,40)41/h6-7,12,14-18,21,42H,5,8-11,13,19H2,1-4H3
• InChIKey: UHXQMNRZVSXFRV-UHFFFAOYSA-N
• XLogP: 8.36
• TPSA: 71.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	667.67
LogP ≤ 5	8.36
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[1-[5-[[3-[3,5-bis(trifluoromethyl)phenyl]-3-methyl-2-oxobutyl]amino]-4-(4-fluoro-2-methylphenyl)-2-pyridinyl]piperidin-4-yl]acetate?

The IUPAC name of ethyl 2-[1-[5-[[3-[3,5-bis(trifluoromethyl)phenyl]-3-methyl-2-oxobutyl]amino]-4-(4-fluoro-2-methylphenyl)-2-pyridinyl]piperidin-4-yl]acetate (CID 122512776) is ethyl 2-[1-[5-[[3-[3,5-bis(trifluoromethyl)phenyl]-3-methyl-2-oxobutyl]amino]-4-(4-fluoro-2-methylphenyl)-2-pyridinyl]piperidin-4-yl]acetate.

What is the SMILES notation for ethyl 2-[1-[5-[[3-[3,5-bis(trifluoromethyl)phenyl]-3-methyl-2-oxobutyl]amino]-4-(4-fluoro-2-methylphenyl)-2-pyridinyl]piperidin-4-yl]acetate?

The canonical SMILES for ethyl 2-[1-[5-[[3-[3,5-bis(trifluoromethyl)phenyl]-3-methyl-2-oxobutyl]amino]-4-(4-fluoro-2-methylphenyl)-2-pyridinyl]piperidin-4-yl]acetate is CCOC(=O)CC1CCN(c2cc(-c3ccc(F)cc3C)c(NCC(=O)C(C)(C)c3cc(C(F)(F)F)cc(C(F)(F)F)c3)cn2)CC1.

What is the InChIKey of ethyl 2-[1-[5-[[3-[3,5-bis(trifluoromethyl)phenyl]-3-methyl-2-oxobutyl]amino]-4-(4-fluoro-2-methylphenyl)-2-pyridinyl]piperidin-4-yl]acetate?

The InChIKey is UHXQMNRZVSXFRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H36F7N3O3/c1-5-47-31(46)13-21-8-10-44(11-9-21)30-17-27(26-7-6-25(35)12-20(26)2)28(18-43-30)42-19-29(45)32(3,4)22-14-23(33(36,37)38)16-24(15-22)34(39,40)41/h6-7,12,14-18,21,42H,5,8-11,13,19H2,1-4H3.

What are the key properties of ethyl 2-[1-[5-[[3-[3,5-bis(trifluoromethyl)phenyl]-3-methyl-2-oxobutyl]amino]-4-(4-fluoro-2-methylphenyl)-2-pyridinyl]piperidin-4-yl]acetate?

ethyl 2-[1-[5-[[3-[3,5-bis(trifluoromethyl)phenyl]-3-methyl-2-oxobutyl]amino]-4-(4-fluoro-2-methylphenyl)-2-pyridinyl]piperidin-4-yl]acetate has a molecular weight of 667.67 g/mol, XLogP of 8.36, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[1-[5-[[3-[3,5-bis(trifluoromethyl)phenyl]-3-methyl-2-oxobutyl]amino]-4-(4-fluoro-2-methylphenyl)-2-pyridinyl]piperidin-4-yl]acetate is sourced from PubChem (CID 122512776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).