2-chloro-N-[6-[8-[(3-fluoro-4-methoxyphenyl)methyl]-2,8-diazaspiro[4.5]decane-2-carbonyl]-2,3-dihydro-1H-inden-1-yl]-5-(trifluoromethyl)benzamide

C34H34ClF4N3O3 — CID 46935434

About 2-chloro-N-[6-[8-[(3-fluoro-4-methoxyphenyl)methyl]-2,8-diazaspiro[4.5]decane-2-carbonyl]-2,3-dihydro-1H-inden-1-yl]-5-(trifluoromethyl)benzamide

2-chloro-N-[6-[8-[(3-fluoro-4-methoxyphenyl)methyl]-2,8-diazaspiro[4.5]decane-2-carbonyl]-2,3-dihydro-1H-inden-1-yl]-5-(trifluoromethyl)benzamide (PubChem CID 46935434) has the molecular formula C34H34ClF4N3O3 and a molecular weight of 644.11 g/mol. Its IUPAC name is 2-chloro-N-[6-[8-[(3-fluoro-4-methoxyphenyl)methyl]-2,8-diazaspiro[4.5]decane-2-carbonyl]-2,3-dihydro-1H-inden-1-yl]-5-(trifluoromethyl)benzamide.

Molecular Properties

• Compound Name: 2-chloro-N-[6-[8-[(3-fluoro-4-methoxyphenyl)methyl]-2,8-diazaspiro[4.5]decane-2-carbonyl]-2,3-dihydro-1H-inden-1-yl]-5-(trifluoromethyl)benzamide
• PubChem CID: 46935434
• Molecular Formula: C34H34ClF4N3O3
• Molecular Weight: 644.11 g/mol
• Exact Mass: 643.22
• IUPAC Name: 2-chloro-N-[6-[8-[(3-fluoro-4-methoxyphenyl)methyl]-2,8-diazaspiro[4.5]decane-2-carbonyl]-2,3-dihydro-1H-inden-1-yl]-5-(trifluoromethyl)benzamide
• SMILES: COc1ccc(CN2CCC3(CC2)CCN(C(=O)c2ccc4c(c2)C(NC(=O)c2cc(C(F)(F)F)ccc2Cl)CC4)C3)cc1F
• InChI: InChI=1S/C34H34ClF4N3O3/c1-45-30-9-2-21(16-28(30)36)19-41-13-10-33(11-14-41)12-15-42(20-33)32(44)23-4-3-22-5-8-29(25(22)17-23)40-31(43)26-18-24(34(37,38)39)6-7-27(26)35/h2-4,6-7,9,16-18,29H,5,8,10-15,19-20H2,1H3,(H,40,43)
• InChIKey: XDZATKCFFRBAAN-UHFFFAOYSA-N
• XLogP: 7.05
• TPSA: 61.88 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	644.11
LogP ≤ 5	7.05
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[6-[8-[(3-fluoro-4-methoxyphenyl)methyl]-2,8-diazaspiro[4.5]decane-2-carbonyl]-2,3-dihydro-1H-inden-1-yl]-5-(trifluoromethyl)benzamide?

The IUPAC name of 2-chloro-N-[6-[8-[(3-fluoro-4-methoxyphenyl)methyl]-2,8-diazaspiro[4.5]decane-2-carbonyl]-2,3-dihydro-1H-inden-1-yl]-5-(trifluoromethyl)benzamide (CID 46935434) is 2-chloro-N-[6-[8-[(3-fluoro-4-methoxyphenyl)methyl]-2,8-diazaspiro[4.5]decane-2-carbonyl]-2,3-dihydro-1H-inden-1-yl]-5-(trifluoromethyl)benzamide.

What is the SMILES notation for 2-chloro-N-[6-[8-[(3-fluoro-4-methoxyphenyl)methyl]-2,8-diazaspiro[4.5]decane-2-carbonyl]-2,3-dihydro-1H-inden-1-yl]-5-(trifluoromethyl)benzamide?

The canonical SMILES for 2-chloro-N-[6-[8-[(3-fluoro-4-methoxyphenyl)methyl]-2,8-diazaspiro[4.5]decane-2-carbonyl]-2,3-dihydro-1H-inden-1-yl]-5-(trifluoromethyl)benzamide is COc1ccc(CN2CCC3(CC2)CCN(C(=O)c2ccc4c(c2)C(NC(=O)c2cc(C(F)(F)F)ccc2Cl)CC4)C3)cc1F.

What is the InChIKey of 2-chloro-N-[6-[8-[(3-fluoro-4-methoxyphenyl)methyl]-2,8-diazaspiro[4.5]decane-2-carbonyl]-2,3-dihydro-1H-inden-1-yl]-5-(trifluoromethyl)benzamide?

The InChIKey is XDZATKCFFRBAAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H34ClF4N3O3/c1-45-30-9-2-21(16-28(30)36)19-41-13-10-33(11-14-41)12-15-42(20-33)32(44)23-4-3-22-5-8-29(25(22)17-23)40-31(43)26-18-24(34(37,38)39)6-7-27(26)35/h2-4,6-7,9,16-18,29H,5,8,10-15,19-20H2,1H3,(H,40,43).

What are the key properties of 2-chloro-N-[6-[8-[(3-fluoro-4-methoxyphenyl)methyl]-2,8-diazaspiro[4.5]decane-2-carbonyl]-2,3-dihydro-1H-inden-1-yl]-5-(trifluoromethyl)benzamide?

2-chloro-N-[6-[8-[(3-fluoro-4-methoxyphenyl)methyl]-2,8-diazaspiro[4.5]decane-2-carbonyl]-2,3-dihydro-1H-inden-1-yl]-5-(trifluoromethyl)benzamide has a molecular weight of 644.11 g/mol, XLogP of 7.05, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloro-N-[6-[8-[(3-fluoro-4-methoxyphenyl)methyl]-2,8-diazaspiro[4.5]decane-2-carbonyl]-2,3-dihydro-1H-inden-1-yl]-5-(trifluoromethyl)benzamide is sourced from PubChem (CID 46935434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).