(7R)-7-[cyclopropyl-[[2-fluoro-4-(trifluoromethoxy)phenyl]methylcarbamoyl]amino]-N,3-dimethyl-2-oxo-1,3,9-triazaspiro[4.5]decane-9-carboxamide

C22H28F4N6O4 — CID 171091721

About (7R)-7-[cyclopropyl-[[2-fluoro-4-(trifluoromethoxy)phenyl]methylcarbamoyl]amino]-N,3-dimethyl-2-oxo-1,3,9-triazaspiro[4.5]decane-9-carboxamide

(7R)-7-[cyclopropyl-[[2-fluoro-4-(trifluoromethoxy)phenyl]methylcarbamoyl]amino]-N,3-dimethyl-2-oxo-1,3,9-triazaspiro[4.5]decane-9-carboxamide (PubChem CID 171091721) has the molecular formula C22H28F4N6O4 and a molecular weight of 516.50 g/mol. Its IUPAC name is (7R)-7-[cyclopropyl-[[2-fluoro-4-(trifluoromethoxy)phenyl]methylcarbamoyl]amino]-N,3-dimethyl-2-oxo-1,3,9-triazaspiro[4.5]decane-9-carboxamide.

Molecular Properties

• Compound Name: (7R)-7-[cyclopropyl-[[2-fluoro-4-(trifluoromethoxy)phenyl]methylcarbamoyl]amino]-N,3-dimethyl-2-oxo-1,3,9-triazaspiro[4.5]decane-9-carboxamide
• PubChem CID: 171091721
• Molecular Formula: C22H28F4N6O4
• Molecular Weight: 516.50 g/mol
• Exact Mass: 516.21
• IUPAC Name: (7R)-7-[cyclopropyl-[[2-fluoro-4-(trifluoromethoxy)phenyl]methylcarbamoyl]amino]-N,3-dimethyl-2-oxo-1,3,9-triazaspiro[4.5]decane-9-carboxamide
• SMILES: CNC(=O)N1C[C@H](N(C(=O)NCc2ccc(OC(F)(F)F)cc2F)C2CC2)CC2(CN(C)C(=O)N2)C1
• InChI: InChI=1S/C22H28F4N6O4/c1-27-18(33)31-10-15(8-21(12-31)11-30(2)20(35)29-21)32(14-4-5-14)19(34)28-9-13-3-6-16(7-17(13)23)36-22(24,25)26/h3,6-7,14-15H,4-5,8-12H2,1-2H3,(H,27,33)(H,28,34)(H,29,35)/t15-,21?/m1/s1
• InChIKey: SGTIYMYPLOEFGG-RBFZIWAESA-N
• XLogP: 2.21
• TPSA: 106.25 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	516.50
LogP ≤ 5	2.21
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (7R)-7-[cyclopropyl-[[2-fluoro-4-(trifluoromethoxy)phenyl]methylcarbamoyl]amino]-N,3-dimethyl-2-oxo-1,3,9-triazaspiro[4.5]decane-9-carboxamide?

The IUPAC name of (7R)-7-[cyclopropyl-[[2-fluoro-4-(trifluoromethoxy)phenyl]methylcarbamoyl]amino]-N,3-dimethyl-2-oxo-1,3,9-triazaspiro[4.5]decane-9-carboxamide (CID 171091721) is (7R)-7-[cyclopropyl-[[2-fluoro-4-(trifluoromethoxy)phenyl]methylcarbamoyl]amino]-N,3-dimethyl-2-oxo-1,3,9-triazaspiro[4.5]decane-9-carboxamide.

What is the SMILES notation for (7R)-7-[cyclopropyl-[[2-fluoro-4-(trifluoromethoxy)phenyl]methylcarbamoyl]amino]-N,3-dimethyl-2-oxo-1,3,9-triazaspiro[4.5]decane-9-carboxamide?

The canonical SMILES for (7R)-7-[cyclopropyl-[[2-fluoro-4-(trifluoromethoxy)phenyl]methylcarbamoyl]amino]-N,3-dimethyl-2-oxo-1,3,9-triazaspiro[4.5]decane-9-carboxamide is CNC(=O)N1C[C@H](N(C(=O)NCc2ccc(OC(F)(F)F)cc2F)C2CC2)CC2(CN(C)C(=O)N2)C1.

What is the InChIKey of (7R)-7-[cyclopropyl-[[2-fluoro-4-(trifluoromethoxy)phenyl]methylcarbamoyl]amino]-N,3-dimethyl-2-oxo-1,3,9-triazaspiro[4.5]decane-9-carboxamide?

The InChIKey is SGTIYMYPLOEFGG-RBFZIWAESA-N. The full InChI is InChI=1S/C22H28F4N6O4/c1-27-18(33)31-10-15(8-21(12-31)11-30(2)20(35)29-21)32(14-4-5-14)19(34)28-9-13-3-6-16(7-17(13)23)36-22(24,25)26/h3,6-7,14-15H,4-5,8-12H2,1-2H3,(H,27,33)(H,28,34)(H,29,35)/t15-,21?/m1/s1.

What are the key properties of (7R)-7-[cyclopropyl-[[2-fluoro-4-(trifluoromethoxy)phenyl]methylcarbamoyl]amino]-N,3-dimethyl-2-oxo-1,3,9-triazaspiro[4.5]decane-9-carboxamide?

(7R)-7-[cyclopropyl-[[2-fluoro-4-(trifluoromethoxy)phenyl]methylcarbamoyl]amino]-N,3-dimethyl-2-oxo-1,3,9-triazaspiro[4.5]decane-9-carboxamide has a molecular weight of 516.50 g/mol, XLogP of 2.21, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (7R)-7-[cyclopropyl-[[2-fluoro-4-(trifluoromethoxy)phenyl]methylcarbamoyl]amino]-N,3-dimethyl-2-oxo-1,3,9-triazaspiro[4.5]decane-9-carboxamide is sourced from PubChem (CID 171091721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).