tert-butyl N-[3-[[1-[2-cyano-4-(trifluoromethyl)phenyl]-4-(6-ethoxy-6-pyridin-3-yl-1H-pyridin-3-yl)piperidin-4-yl]amino]-3-oxopropyl]-N-methylcarbamate

C34H41F3N6O4 — CID 175598828

About tert-butyl N-[3-[[1-[2-cyano-4-(trifluoromethyl)phenyl]-4-(6-ethoxy-6-pyridin-3-yl-1H-pyridin-3-yl)piperidin-4-yl]amino]-3-oxopropyl]-N-methylcarbamate

tert-butyl N-[3-[[1-[2-cyano-4-(trifluoromethyl)phenyl]-4-(6-ethoxy-6-pyridin-3-yl-1H-pyridin-3-yl)piperidin-4-yl]amino]-3-oxopropyl]-N-methylcarbamate (PubChem CID 175598828) has the molecular formula C34H41F3N6O4 and a molecular weight of 654.73 g/mol. Its IUPAC name is tert-butyl N-[3-[[1-[2-cyano-4-(trifluoromethyl)phenyl]-4-(6-ethoxy-6-pyridin-3-yl-1H-pyridin-3-yl)piperidin-4-yl]amino]-3-oxopropyl]-N-methylcarbamate.

Molecular Properties

• Compound Name: tert-butyl N-[3-[[1-[2-cyano-4-(trifluoromethyl)phenyl]-4-(6-ethoxy-6-pyridin-3-yl-1H-pyridin-3-yl)piperidin-4-yl]amino]-3-oxopropyl]-N-methylcarbamate
• PubChem CID: 175598828
• Molecular Formula: C34H41F3N6O4
• Molecular Weight: 654.73 g/mol
• Exact Mass: 654.31
• IUPAC Name: tert-butyl N-[3-[[1-[2-cyano-4-(trifluoromethyl)phenyl]-4-(6-ethoxy-6-pyridin-3-yl-1H-pyridin-3-yl)piperidin-4-yl]amino]-3-oxopropyl]-N-methylcarbamate
• SMILES: CCOC1(c2cccnc2)C=CC(C2(NC(=O)CCN(C)C(=O)OC(C)(C)C)CCN(c3ccc(C(F)(F)F)cc3C#N)CC2)=CN1
• InChI: InChI=1S/C34H41F3N6O4/c1-6-46-33(27-8-7-16-39-22-27)13-11-26(23-40-33)32(41-29(44)12-17-42(5)30(45)47-31(2,3)4)14-18-43(19-15-32)28-10-9-25(34(35,36)37)20-24(28)21-38/h7-11,13,16,20,22-23,40H,6,12,14-15,17-19H2,1-5H3,(H,41,44)
• InChIKey: XLAHKSUXDZUJCE-UHFFFAOYSA-N
• XLogP: 5.62
• TPSA: 119.82 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	654.73
LogP ≤ 5	5.62
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[[1-[2-cyano-4-(trifluoromethyl)phenyl]-4-(6-ethoxy-6-pyridin-3-yl-1H-pyridin-3-yl)piperidin-4-yl]amino]-3-oxopropyl]-N-methylcarbamate?

The IUPAC name of tert-butyl N-[3-[[1-[2-cyano-4-(trifluoromethyl)phenyl]-4-(6-ethoxy-6-pyridin-3-yl-1H-pyridin-3-yl)piperidin-4-yl]amino]-3-oxopropyl]-N-methylcarbamate (CID 175598828) is tert-butyl N-[3-[[1-[2-cyano-4-(trifluoromethyl)phenyl]-4-(6-ethoxy-6-pyridin-3-yl-1H-pyridin-3-yl)piperidin-4-yl]amino]-3-oxopropyl]-N-methylcarbamate.

What is the SMILES notation for tert-butyl N-[3-[[1-[2-cyano-4-(trifluoromethyl)phenyl]-4-(6-ethoxy-6-pyridin-3-yl-1H-pyridin-3-yl)piperidin-4-yl]amino]-3-oxopropyl]-N-methylcarbamate?

The canonical SMILES for tert-butyl N-[3-[[1-[2-cyano-4-(trifluoromethyl)phenyl]-4-(6-ethoxy-6-pyridin-3-yl-1H-pyridin-3-yl)piperidin-4-yl]amino]-3-oxopropyl]-N-methylcarbamate is CCOC1(c2cccnc2)C=CC(C2(NC(=O)CCN(C)C(=O)OC(C)(C)C)CCN(c3ccc(C(F)(F)F)cc3C#N)CC2)=CN1.

What is the InChIKey of tert-butyl N-[3-[[1-[2-cyano-4-(trifluoromethyl)phenyl]-4-(6-ethoxy-6-pyridin-3-yl-1H-pyridin-3-yl)piperidin-4-yl]amino]-3-oxopropyl]-N-methylcarbamate?

The InChIKey is XLAHKSUXDZUJCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H41F3N6O4/c1-6-46-33(27-8-7-16-39-22-27)13-11-26(23-40-33)32(41-29(44)12-17-42(5)30(45)47-31(2,3)4)14-18-43(19-15-32)28-10-9-25(34(35,36)37)20-24(28)21-38/h7-11,13,16,20,22-23,40H,6,12,14-15,17-19H2,1-5H3,(H,41,44).

What are the key properties of tert-butyl N-[3-[[1-[2-cyano-4-(trifluoromethyl)phenyl]-4-(6-ethoxy-6-pyridin-3-yl-1H-pyridin-3-yl)piperidin-4-yl]amino]-3-oxopropyl]-N-methylcarbamate?

tert-butyl N-[3-[[1-[2-cyano-4-(trifluoromethyl)phenyl]-4-(6-ethoxy-6-pyridin-3-yl-1H-pyridin-3-yl)piperidin-4-yl]amino]-3-oxopropyl]-N-methylcarbamate has a molecular weight of 654.73 g/mol, XLogP of 5.62, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[3-[[1-[2-cyano-4-(trifluoromethyl)phenyl]-4-(6-ethoxy-6-pyridin-3-yl-1H-pyridin-3-yl)piperidin-4-yl]amino]-3-oxopropyl]-N-methylcarbamate is sourced from PubChem (CID 175598828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).