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

C22H27F4N5O4 — CID 171091716

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

(7R)-7-[cyclopropyl-[[2-fluoro-4-(trifluoromethoxy)phenyl]methylcarbamoyl]amino]-N-methyl-1-oxo-2,9-diazaspiro[4.5]decane-9-carboxamide (PubChem CID 171091716) has the molecular formula C22H27F4N5O4 and a molecular weight of 501.48 g/mol. Its IUPAC name is (7R)-7-[cyclopropyl-[[2-fluoro-4-(trifluoromethoxy)phenyl]methylcarbamoyl]amino]-N-methyl-1-oxo-2,9-diazaspiro[4.5]decane-9-carboxamide.

Molecular Properties

• Compound Name: (7R)-7-[cyclopropyl-[[2-fluoro-4-(trifluoromethoxy)phenyl]methylcarbamoyl]amino]-N-methyl-1-oxo-2,9-diazaspiro[4.5]decane-9-carboxamide
• PubChem CID: 171091716
• Molecular Formula: C22H27F4N5O4
• Molecular Weight: 501.48 g/mol
• Exact Mass: 501.20
• IUPAC Name: (7R)-7-[cyclopropyl-[[2-fluoro-4-(trifluoromethoxy)phenyl]methylcarbamoyl]amino]-N-methyl-1-oxo-2,9-diazaspiro[4.5]decane-9-carboxamide
• SMILES: CNC(=O)N1C[C@H](N(C(=O)NCc2ccc(OC(F)(F)F)cc2F)C2CC2)CC2(CCNC2=O)C1
• InChI: InChI=1S/C22H27F4N5O4/c1-27-19(33)30-11-15(9-21(12-30)6-7-28-18(21)32)31(14-3-4-14)20(34)29-10-13-2-5-16(8-17(13)23)35-22(24,25)26/h2,5,8,14-15H,3-4,6-7,9-12H2,1H3,(H,27,33)(H,28,32)(H,29,34)/t15-,21?/m1/s1
• InChIKey: YCLWBLYCVPPMKX-RBFZIWAESA-N
• XLogP: 2.32
• TPSA: 103.01 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	501.48
LogP ≤ 5	2.32
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-methyl-1-oxo-2,9-diazaspiro[4.5]decane-9-carboxamide?

The IUPAC name of (7R)-7-[cyclopropyl-[[2-fluoro-4-(trifluoromethoxy)phenyl]methylcarbamoyl]amino]-N-methyl-1-oxo-2,9-diazaspiro[4.5]decane-9-carboxamide (CID 171091716) is (7R)-7-[cyclopropyl-[[2-fluoro-4-(trifluoromethoxy)phenyl]methylcarbamoyl]amino]-N-methyl-1-oxo-2,9-diazaspiro[4.5]decane-9-carboxamide.

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

The canonical SMILES for (7R)-7-[cyclopropyl-[[2-fluoro-4-(trifluoromethoxy)phenyl]methylcarbamoyl]amino]-N-methyl-1-oxo-2,9-diazaspiro[4.5]decane-9-carboxamide is CNC(=O)N1C[C@H](N(C(=O)NCc2ccc(OC(F)(F)F)cc2F)C2CC2)CC2(CCNC2=O)C1.

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

The InChIKey is YCLWBLYCVPPMKX-RBFZIWAESA-N. The full InChI is InChI=1S/C22H27F4N5O4/c1-27-19(33)30-11-15(9-21(12-30)6-7-28-18(21)32)31(14-3-4-14)20(34)29-10-13-2-5-16(8-17(13)23)35-22(24,25)26/h2,5,8,14-15H,3-4,6-7,9-12H2,1H3,(H,27,33)(H,28,32)(H,29,34)/t15-,21?/m1/s1.

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

(7R)-7-[cyclopropyl-[[2-fluoro-4-(trifluoromethoxy)phenyl]methylcarbamoyl]amino]-N-methyl-1-oxo-2,9-diazaspiro[4.5]decane-9-carboxamide has a molecular weight of 501.48 g/mol, XLogP of 2.32, 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-methyl-1-oxo-2,9-diazaspiro[4.5]decane-9-carboxamide is sourced from PubChem (CID 171091716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).