tert-butyl N-[3-[6-[(2R)-4-[4-chloro-2-(trifluoromethyl)benzoyl]-2-ethylpiperazin-1-yl]-3-(2-ethoxy-3-pyridinyl)-2-fluoroanilino]-3-oxopropyl]-N-methylcarbamate

C36H42ClF4N5O5 — CID 156695502

About tert-butyl N-[3-[6-[(2R)-4-[4-chloro-2-(trifluoromethyl)benzoyl]-2-ethylpiperazin-1-yl]-3-(2-ethoxy-3-pyridinyl)-2-fluoroanilino]-3-oxopropyl]-N-methylcarbamate

tert-butyl N-[3-[6-[(2R)-4-[4-chloro-2-(trifluoromethyl)benzoyl]-2-ethylpiperazin-1-yl]-3-(2-ethoxy-3-pyridinyl)-2-fluoroanilino]-3-oxopropyl]-N-methylcarbamate (PubChem CID 156695502) has the molecular formula C36H42ClF4N5O5 and a molecular weight of 736.21 g/mol. Its IUPAC name is tert-butyl N-[3-[6-[(2R)-4-[4-chloro-2-(trifluoromethyl)benzoyl]-2-ethylpiperazin-1-yl]-3-(2-ethoxy-3-pyridinyl)-2-fluoroanilino]-3-oxopropyl]-N-methylcarbamate.

Molecular Properties

• Compound Name: tert-butyl N-[3-[6-[(2R)-4-[4-chloro-2-(trifluoromethyl)benzoyl]-2-ethylpiperazin-1-yl]-3-(2-ethoxy-3-pyridinyl)-2-fluoroanilino]-3-oxopropyl]-N-methylcarbamate
• PubChem CID: 156695502
• Molecular Formula: C36H42ClF4N5O5
• Molecular Weight: 736.21 g/mol
• Exact Mass: 735.28
• IUPAC Name: tert-butyl N-[3-[6-[(2R)-4-[4-chloro-2-(trifluoromethyl)benzoyl]-2-ethylpiperazin-1-yl]-3-(2-ethoxy-3-pyridinyl)-2-fluoroanilino]-3-oxopropyl]-N-methylcarbamate
• SMILES: CCOc1ncccc1-c1ccc(N2CCN(C(=O)c3ccc(Cl)cc3C(F)(F)F)C[C@H]2CC)c(NC(=O)CCN(C)C(=O)OC(C)(C)C)c1F
• InChI: InChI=1S/C36H42ClF4N5O5/c1-7-23-21-45(33(48)26-12-11-22(37)20-27(26)36(39,40)41)18-19-46(23)28-14-13-24(25-10-9-16-42-32(25)50-8-2)30(38)31(28)43-29(47)15-17-44(6)34(49)51-35(3,4)5/h9-14,16,20,23H,7-8,15,17-19,21H2,1-6H3,(H,43,47)/t23-/m1/s1
• InChIKey: NNMUTUVFJJXECV-HSZRJFAPSA-N
• XLogP: 7.90
• TPSA: 104.31 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	736.21
LogP ≤ 5	7.90
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[6-[(2R)-4-[4-chloro-2-(trifluoromethyl)benzoyl]-2-ethylpiperazin-1-yl]-3-(2-ethoxy-3-pyridinyl)-2-fluoroanilino]-3-oxopropyl]-N-methylcarbamate?

The IUPAC name of tert-butyl N-[3-[6-[(2R)-4-[4-chloro-2-(trifluoromethyl)benzoyl]-2-ethylpiperazin-1-yl]-3-(2-ethoxy-3-pyridinyl)-2-fluoroanilino]-3-oxopropyl]-N-methylcarbamate (CID 156695502) is tert-butyl N-[3-[6-[(2R)-4-[4-chloro-2-(trifluoromethyl)benzoyl]-2-ethylpiperazin-1-yl]-3-(2-ethoxy-3-pyridinyl)-2-fluoroanilino]-3-oxopropyl]-N-methylcarbamate.

What is the SMILES notation for tert-butyl N-[3-[6-[(2R)-4-[4-chloro-2-(trifluoromethyl)benzoyl]-2-ethylpiperazin-1-yl]-3-(2-ethoxy-3-pyridinyl)-2-fluoroanilino]-3-oxopropyl]-N-methylcarbamate?

The canonical SMILES for tert-butyl N-[3-[6-[(2R)-4-[4-chloro-2-(trifluoromethyl)benzoyl]-2-ethylpiperazin-1-yl]-3-(2-ethoxy-3-pyridinyl)-2-fluoroanilino]-3-oxopropyl]-N-methylcarbamate is CCOc1ncccc1-c1ccc(N2CCN(C(=O)c3ccc(Cl)cc3C(F)(F)F)C[C@H]2CC)c(NC(=O)CCN(C)C(=O)OC(C)(C)C)c1F.

What is the InChIKey of tert-butyl N-[3-[6-[(2R)-4-[4-chloro-2-(trifluoromethyl)benzoyl]-2-ethylpiperazin-1-yl]-3-(2-ethoxy-3-pyridinyl)-2-fluoroanilino]-3-oxopropyl]-N-methylcarbamate?

The InChIKey is NNMUTUVFJJXECV-HSZRJFAPSA-N. The full InChI is InChI=1S/C36H42ClF4N5O5/c1-7-23-21-45(33(48)26-12-11-22(37)20-27(26)36(39,40)41)18-19-46(23)28-14-13-24(25-10-9-16-42-32(25)50-8-2)30(38)31(28)43-29(47)15-17-44(6)34(49)51-35(3,4)5/h9-14,16,20,23H,7-8,15,17-19,21H2,1-6H3,(H,43,47)/t23-/m1/s1.

What are the key properties of tert-butyl N-[3-[6-[(2R)-4-[4-chloro-2-(trifluoromethyl)benzoyl]-2-ethylpiperazin-1-yl]-3-(2-ethoxy-3-pyridinyl)-2-fluoroanilino]-3-oxopropyl]-N-methylcarbamate?

tert-butyl N-[3-[6-[(2R)-4-[4-chloro-2-(trifluoromethyl)benzoyl]-2-ethylpiperazin-1-yl]-3-(2-ethoxy-3-pyridinyl)-2-fluoroanilino]-3-oxopropyl]-N-methylcarbamate has a molecular weight of 736.21 g/mol, XLogP of 7.90, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[3-[6-[(2R)-4-[4-chloro-2-(trifluoromethyl)benzoyl]-2-ethylpiperazin-1-yl]-3-(2-ethoxy-3-pyridinyl)-2-fluoroanilino]-3-oxopropyl]-N-methylcarbamate is sourced from PubChem (CID 156695502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).