2-[(3-chlorophenyl)methyl]-8-(cyclopropylmethyl)-N-methyl-5-oxa-2,8-diazaspiro[3.5]nonane-7-carboxamide;2,2,2-trifluoroacetic acid

C21H27ClF3N3O4 — CID 155833718

About 2-[(3-chlorophenyl)methyl]-8-(cyclopropylmethyl)-N-methyl-5-oxa-2,8-diazaspiro[3.5]nonane-7-carboxamide;2,2,2-trifluoroacetic acid

2-[(3-chlorophenyl)methyl]-8-(cyclopropylmethyl)-N-methyl-5-oxa-2,8-diazaspiro[3.5]nonane-7-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 155833718) has the molecular formula C21H27ClF3N3O4 and a molecular weight of 477.91 g/mol. Its IUPAC name is 2-[(3-chlorophenyl)methyl]-8-(cyclopropylmethyl)-N-methyl-5-oxa-2,8-diazaspiro[3.5]nonane-7-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 2-[(3-chlorophenyl)methyl]-8-(cyclopropylmethyl)-N-methyl-5-oxa-2,8-diazaspiro[3.5]nonane-7-carboxamide;2,2,2-trifluoroacetic acid
• PubChem CID: 155833718
• Molecular Formula: C21H27ClF3N3O4
• Molecular Weight: 477.91 g/mol
• Exact Mass: 477.16
• IUPAC Name: 2-[(3-chlorophenyl)methyl]-8-(cyclopropylmethyl)-N-methyl-5-oxa-2,8-diazaspiro[3.5]nonane-7-carboxamide;2,2,2-trifluoroacetic acid
• SMILES: CNC(=O)C1COC2(CN(Cc3cccc(Cl)c3)C2)CN1CC1CC1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C19H26ClN3O2.C2HF3O2/c1-21-18(24)17-10-25-19(13-23(17)9-14-5-6-14)11-22(12-19)8-15-3-2-4-16(20)7-15;3-2(4,5)1(6)7/h2-4,7,14,17H,5-6,8-13H2,1H3,(H,21,24);(H,6,7)
• InChIKey: CFSVULWHLMKAEE-UHFFFAOYSA-N
• XLogP: 2.38
• TPSA: 82.11 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	477.91
LogP ≤ 5	2.38
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-[(3-chlorophenyl)methyl]-8-(cyclopropylmethyl)-N-methyl-5-oxa-2,8-diazaspiro[3.5]nonane-7-carboxamide;2,2,2-trifluoroacetic acid?

The IUPAC name of 2-[(3-chlorophenyl)methyl]-8-(cyclopropylmethyl)-N-methyl-5-oxa-2,8-diazaspiro[3.5]nonane-7-carboxamide;2,2,2-trifluoroacetic acid (CID 155833718) is 2-[(3-chlorophenyl)methyl]-8-(cyclopropylmethyl)-N-methyl-5-oxa-2,8-diazaspiro[3.5]nonane-7-carboxamide;2,2,2-trifluoroacetic acid.

What is the SMILES notation for 2-[(3-chlorophenyl)methyl]-8-(cyclopropylmethyl)-N-methyl-5-oxa-2,8-diazaspiro[3.5]nonane-7-carboxamide;2,2,2-trifluoroacetic acid?

The canonical SMILES for 2-[(3-chlorophenyl)methyl]-8-(cyclopropylmethyl)-N-methyl-5-oxa-2,8-diazaspiro[3.5]nonane-7-carboxamide;2,2,2-trifluoroacetic acid is CNC(=O)C1COC2(CN(Cc3cccc(Cl)c3)C2)CN1CC1CC1.O=C(O)C(F)(F)F.

What is the InChIKey of 2-[(3-chlorophenyl)methyl]-8-(cyclopropylmethyl)-N-methyl-5-oxa-2,8-diazaspiro[3.5]nonane-7-carboxamide;2,2,2-trifluoroacetic acid?

The InChIKey is CFSVULWHLMKAEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26ClN3O2.C2HF3O2/c1-21-18(24)17-10-25-19(13-23(17)9-14-5-6-14)11-22(12-19)8-15-3-2-4-16(20)7-15;3-2(4,5)1(6)7/h2-4,7,14,17H,5-6,8-13H2,1H3,(H,21,24);(H,6,7).

What are the key properties of 2-[(3-chlorophenyl)methyl]-8-(cyclopropylmethyl)-N-methyl-5-oxa-2,8-diazaspiro[3.5]nonane-7-carboxamide;2,2,2-trifluoroacetic acid?

2-[(3-chlorophenyl)methyl]-8-(cyclopropylmethyl)-N-methyl-5-oxa-2,8-diazaspiro[3.5]nonane-7-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 477.91 g/mol, XLogP of 2.38, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3-chlorophenyl)methyl]-8-(cyclopropylmethyl)-N-methyl-5-oxa-2,8-diazaspiro[3.5]nonane-7-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155833718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).