2-chloro-N-[6-[9-(1H-pyrrol-2-ylmethyl)-3,9-diazaspiro[5.5]undecane-3-carbonyl]-2,3-dihydro-1H-inden-1-yl]-5-(trifluoromethyl)benzamide

C32H34ClF3N4O2 — CID 46935433

About 2-chloro-N-[6-[9-(1H-pyrrol-2-ylmethyl)-3,9-diazaspiro[5.5]undecane-3-carbonyl]-2,3-dihydro-1H-inden-1-yl]-5-(trifluoromethyl)benzamide

2-chloro-N-[6-[9-(1H-pyrrol-2-ylmethyl)-3,9-diazaspiro[5.5]undecane-3-carbonyl]-2,3-dihydro-1H-inden-1-yl]-5-(trifluoromethyl)benzamide (PubChem CID 46935433) has the molecular formula C32H34ClF3N4O2 and a molecular weight of 599.10 g/mol. Its IUPAC name is 2-chloro-N-[6-[9-(1H-pyrrol-2-ylmethyl)-3,9-diazaspiro[5.5]undecane-3-carbonyl]-2,3-dihydro-1H-inden-1-yl]-5-(trifluoromethyl)benzamide.

Molecular Properties

• Compound Name: 2-chloro-N-[6-[9-(1H-pyrrol-2-ylmethyl)-3,9-diazaspiro[5.5]undecane-3-carbonyl]-2,3-dihydro-1H-inden-1-yl]-5-(trifluoromethyl)benzamide
• PubChem CID: 46935433
• Molecular Formula: C32H34ClF3N4O2
• Molecular Weight: 599.10 g/mol
• Exact Mass: 598.23
• IUPAC Name: 2-chloro-N-[6-[9-(1H-pyrrol-2-ylmethyl)-3,9-diazaspiro[5.5]undecane-3-carbonyl]-2,3-dihydro-1H-inden-1-yl]-5-(trifluoromethyl)benzamide
• SMILES: O=C(NC1CCc2ccc(C(=O)N3CCC4(CCN(Cc5ccc[nH]5)CC4)CC3)cc21)c1cc(C(F)(F)F)ccc1Cl
• InChI: InChI=1S/C32H34ClF3N4O2/c33-27-7-6-23(32(34,35)36)19-26(27)29(41)38-28-8-5-21-3-4-22(18-25(21)28)30(42)40-16-11-31(12-17-40)9-14-39(15-10-31)20-24-2-1-13-37-24/h1-4,6-7,13,18-19,28,37H,5,8-12,14-17,20H2,(H,38,41)
• InChIKey: ONOJUAMPPFGUQZ-UHFFFAOYSA-N
• XLogP: 6.62
• TPSA: 68.44 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	599.10
LogP ≤ 5	6.62
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[6-[9-(1H-pyrrol-2-ylmethyl)-3,9-diazaspiro[5.5]undecane-3-carbonyl]-2,3-dihydro-1H-inden-1-yl]-5-(trifluoromethyl)benzamide?

The IUPAC name of 2-chloro-N-[6-[9-(1H-pyrrol-2-ylmethyl)-3,9-diazaspiro[5.5]undecane-3-carbonyl]-2,3-dihydro-1H-inden-1-yl]-5-(trifluoromethyl)benzamide (CID 46935433) is 2-chloro-N-[6-[9-(1H-pyrrol-2-ylmethyl)-3,9-diazaspiro[5.5]undecane-3-carbonyl]-2,3-dihydro-1H-inden-1-yl]-5-(trifluoromethyl)benzamide.

What is the SMILES notation for 2-chloro-N-[6-[9-(1H-pyrrol-2-ylmethyl)-3,9-diazaspiro[5.5]undecane-3-carbonyl]-2,3-dihydro-1H-inden-1-yl]-5-(trifluoromethyl)benzamide?

The canonical SMILES for 2-chloro-N-[6-[9-(1H-pyrrol-2-ylmethyl)-3,9-diazaspiro[5.5]undecane-3-carbonyl]-2,3-dihydro-1H-inden-1-yl]-5-(trifluoromethyl)benzamide is O=C(NC1CCc2ccc(C(=O)N3CCC4(CCN(Cc5ccc[nH]5)CC4)CC3)cc21)c1cc(C(F)(F)F)ccc1Cl.

What is the InChIKey of 2-chloro-N-[6-[9-(1H-pyrrol-2-ylmethyl)-3,9-diazaspiro[5.5]undecane-3-carbonyl]-2,3-dihydro-1H-inden-1-yl]-5-(trifluoromethyl)benzamide?

The InChIKey is ONOJUAMPPFGUQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H34ClF3N4O2/c33-27-7-6-23(32(34,35)36)19-26(27)29(41)38-28-8-5-21-3-4-22(18-25(21)28)30(42)40-16-11-31(12-17-40)9-14-39(15-10-31)20-24-2-1-13-37-24/h1-4,6-7,13,18-19,28,37H,5,8-12,14-17,20H2,(H,38,41).

What are the key properties of 2-chloro-N-[6-[9-(1H-pyrrol-2-ylmethyl)-3,9-diazaspiro[5.5]undecane-3-carbonyl]-2,3-dihydro-1H-inden-1-yl]-5-(trifluoromethyl)benzamide?

2-chloro-N-[6-[9-(1H-pyrrol-2-ylmethyl)-3,9-diazaspiro[5.5]undecane-3-carbonyl]-2,3-dihydro-1H-inden-1-yl]-5-(trifluoromethyl)benzamide has a molecular weight of 599.10 g/mol, XLogP of 6.62, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloro-N-[6-[9-(1H-pyrrol-2-ylmethyl)-3,9-diazaspiro[5.5]undecane-3-carbonyl]-2,3-dihydro-1H-inden-1-yl]-5-(trifluoromethyl)benzamide is sourced from PubChem (CID 46935433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).