tert-butyl N-methyl-N-[2-[[2-(1,2,3,4-tetrahydroisoquinolin-5-ylamino)acetyl]-[[3-(trifluoromethyl)-2-pyridinyl]methyl]amino]ethyl]carbamate

C26H34F3N5O3 — CID 121283266

About tert-butyl N-methyl-N-[2-[[2-(1,2,3,4-tetrahydroisoquinolin-5-ylamino)acetyl]-[[3-(trifluoromethyl)-2-pyridinyl]methyl]amino]ethyl]carbamate

tert-butyl N-methyl-N-[2-[[2-(1,2,3,4-tetrahydroisoquinolin-5-ylamino)acetyl]-[[3-(trifluoromethyl)-2-pyridinyl]methyl]amino]ethyl]carbamate (PubChem CID 121283266) has the molecular formula C26H34F3N5O3 and a molecular weight of 521.58 g/mol. Its IUPAC name is tert-butyl N-methyl-N-[2-[[2-(1,2,3,4-tetrahydroisoquinolin-5-ylamino)acetyl]-[[3-(trifluoromethyl)-2-pyridinyl]methyl]amino]ethyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-methyl-N-[2-[[2-(1,2,3,4-tetrahydroisoquinolin-5-ylamino)acetyl]-[[3-(trifluoromethyl)-2-pyridinyl]methyl]amino]ethyl]carbamate
• PubChem CID: 121283266
• Molecular Formula: C26H34F3N5O3
• Molecular Weight: 521.58 g/mol
• Exact Mass: 521.26
• IUPAC Name: tert-butyl N-methyl-N-[2-[[2-(1,2,3,4-tetrahydroisoquinolin-5-ylamino)acetyl]-[[3-(trifluoromethyl)-2-pyridinyl]methyl]amino]ethyl]carbamate
• SMILES: CN(CCN(Cc1ncccc1C(F)(F)F)C(=O)CNc1cccc2c1CCNC2)C(=O)OC(C)(C)C
• InChI: InChI=1S/C26H34F3N5O3/c1-25(2,3)37-24(36)33(4)13-14-34(17-22-20(26(27,28)29)8-6-11-31-22)23(35)16-32-21-9-5-7-18-15-30-12-10-19(18)21/h5-9,11,30,32H,10,12-17H2,1-4H3
• InChIKey: MKKYJDYDGUITBO-UHFFFAOYSA-N
• XLogP: 4.05
• TPSA: 86.80 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	521.58
LogP ≤ 5	4.05
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-methyl-N-[2-[[2-(1,2,3,4-tetrahydroisoquinolin-5-ylamino)acetyl]-[[3-(trifluoromethyl)-2-pyridinyl]methyl]amino]ethyl]carbamate?

The IUPAC name of tert-butyl N-methyl-N-[2-[[2-(1,2,3,4-tetrahydroisoquinolin-5-ylamino)acetyl]-[[3-(trifluoromethyl)-2-pyridinyl]methyl]amino]ethyl]carbamate (CID 121283266) is tert-butyl N-methyl-N-[2-[[2-(1,2,3,4-tetrahydroisoquinolin-5-ylamino)acetyl]-[[3-(trifluoromethyl)-2-pyridinyl]methyl]amino]ethyl]carbamate.

What is the SMILES notation for tert-butyl N-methyl-N-[2-[[2-(1,2,3,4-tetrahydroisoquinolin-5-ylamino)acetyl]-[[3-(trifluoromethyl)-2-pyridinyl]methyl]amino]ethyl]carbamate?

The canonical SMILES for tert-butyl N-methyl-N-[2-[[2-(1,2,3,4-tetrahydroisoquinolin-5-ylamino)acetyl]-[[3-(trifluoromethyl)-2-pyridinyl]methyl]amino]ethyl]carbamate is CN(CCN(Cc1ncccc1C(F)(F)F)C(=O)CNc1cccc2c1CCNC2)C(=O)OC(C)(C)C.

What is the InChIKey of tert-butyl N-methyl-N-[2-[[2-(1,2,3,4-tetrahydroisoquinolin-5-ylamino)acetyl]-[[3-(trifluoromethyl)-2-pyridinyl]methyl]amino]ethyl]carbamate?

The InChIKey is MKKYJDYDGUITBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34F3N5O3/c1-25(2,3)37-24(36)33(4)13-14-34(17-22-20(26(27,28)29)8-6-11-31-22)23(35)16-32-21-9-5-7-18-15-30-12-10-19(18)21/h5-9,11,30,32H,10,12-17H2,1-4H3.

What are the key properties of tert-butyl N-methyl-N-[2-[[2-(1,2,3,4-tetrahydroisoquinolin-5-ylamino)acetyl]-[[3-(trifluoromethyl)-2-pyridinyl]methyl]amino]ethyl]carbamate?

tert-butyl N-methyl-N-[2-[[2-(1,2,3,4-tetrahydroisoquinolin-5-ylamino)acetyl]-[[3-(trifluoromethyl)-2-pyridinyl]methyl]amino]ethyl]carbamate has a molecular weight of 521.58 g/mol, XLogP of 4.05, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-methyl-N-[2-[[2-(1,2,3,4-tetrahydroisoquinolin-5-ylamino)acetyl]-[[3-(trifluoromethyl)-2-pyridinyl]methyl]amino]ethyl]carbamate is sourced from PubChem (CID 121283266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).