4-[8-[(2R)-2-cyclopentyl-2-[[2-fluoro-5-(trifluoromethyl)benzoyl]amino]acetyl]-3-methyl-4-oxo-1,3,8-triazaspiro[4.5]decan-1-yl]benzoic acid

C30H32F4N4O5 — CID 118418034

About 4-[8-[(2R)-2-cyclopentyl-2-[[2-fluoro-5-(trifluoromethyl)benzoyl]amino]acetyl]-3-methyl-4-oxo-1,3,8-triazaspiro[4.5]decan-1-yl]benzoic acid

4-[8-[(2R)-2-cyclopentyl-2-[[2-fluoro-5-(trifluoromethyl)benzoyl]amino]acetyl]-3-methyl-4-oxo-1,3,8-triazaspiro[4.5]decan-1-yl]benzoic acid (PubChem CID 118418034) has the molecular formula C30H32F4N4O5 and a molecular weight of 604.60 g/mol. Its IUPAC name is 4-[8-[(2R)-2-cyclopentyl-2-[[2-fluoro-5-(trifluoromethyl)benzoyl]amino]acetyl]-3-methyl-4-oxo-1,3,8-triazaspiro[4.5]decan-1-yl]benzoic acid.

Molecular Properties

• Compound Name: 4-[8-[(2R)-2-cyclopentyl-2-[[2-fluoro-5-(trifluoromethyl)benzoyl]amino]acetyl]-3-methyl-4-oxo-1,3,8-triazaspiro[4.5]decan-1-yl]benzoic acid
• PubChem CID: 118418034
• Molecular Formula: C30H32F4N4O5
• Molecular Weight: 604.60 g/mol
• Exact Mass: 604.23
• IUPAC Name: 4-[8-[(2R)-2-cyclopentyl-2-[[2-fluoro-5-(trifluoromethyl)benzoyl]amino]acetyl]-3-methyl-4-oxo-1,3,8-triazaspiro[4.5]decan-1-yl]benzoic acid
• SMILES: CN1CN(c2ccc(C(=O)O)cc2)C2(CCN(C(=O)[C@H](NC(=O)c3cc(C(F)(F)F)ccc3F)C3CCCC3)CC2)C1=O
• InChI: InChI=1S/C30H32F4N4O5/c1-36-17-38(21-9-6-19(7-10-21)27(41)42)29(28(36)43)12-14-37(15-13-29)26(40)24(18-4-2-3-5-18)35-25(39)22-16-20(30(32,33)34)8-11-23(22)31/h6-11,16,18,24H,2-5,12-15,17H2,1H3,(H,35,39)(H,41,42)/t24-/m1/s1
• InChIKey: DGQSCTYDBGYFLL-XMMPIXPASA-N
• XLogP: 4.13
• TPSA: 110.26 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	604.60
LogP ≤ 5	4.13
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 4-[8-[(2R)-2-cyclopentyl-2-[[2-fluoro-5-(trifluoromethyl)benzoyl]amino]acetyl]-3-methyl-4-oxo-1,3,8-triazaspiro[4.5]decan-1-yl]benzoic acid?

The IUPAC name of 4-[8-[(2R)-2-cyclopentyl-2-[[2-fluoro-5-(trifluoromethyl)benzoyl]amino]acetyl]-3-methyl-4-oxo-1,3,8-triazaspiro[4.5]decan-1-yl]benzoic acid (CID 118418034) is 4-[8-[(2R)-2-cyclopentyl-2-[[2-fluoro-5-(trifluoromethyl)benzoyl]amino]acetyl]-3-methyl-4-oxo-1,3,8-triazaspiro[4.5]decan-1-yl]benzoic acid.

What is the SMILES notation for 4-[8-[(2R)-2-cyclopentyl-2-[[2-fluoro-5-(trifluoromethyl)benzoyl]amino]acetyl]-3-methyl-4-oxo-1,3,8-triazaspiro[4.5]decan-1-yl]benzoic acid?

The canonical SMILES for 4-[8-[(2R)-2-cyclopentyl-2-[[2-fluoro-5-(trifluoromethyl)benzoyl]amino]acetyl]-3-methyl-4-oxo-1,3,8-triazaspiro[4.5]decan-1-yl]benzoic acid is CN1CN(c2ccc(C(=O)O)cc2)C2(CCN(C(=O)[C@H](NC(=O)c3cc(C(F)(F)F)ccc3F)C3CCCC3)CC2)C1=O.

What is the InChIKey of 4-[8-[(2R)-2-cyclopentyl-2-[[2-fluoro-5-(trifluoromethyl)benzoyl]amino]acetyl]-3-methyl-4-oxo-1,3,8-triazaspiro[4.5]decan-1-yl]benzoic acid?

The InChIKey is DGQSCTYDBGYFLL-XMMPIXPASA-N. The full InChI is InChI=1S/C30H32F4N4O5/c1-36-17-38(21-9-6-19(7-10-21)27(41)42)29(28(36)43)12-14-37(15-13-29)26(40)24(18-4-2-3-5-18)35-25(39)22-16-20(30(32,33)34)8-11-23(22)31/h6-11,16,18,24H,2-5,12-15,17H2,1H3,(H,35,39)(H,41,42)/t24-/m1/s1.

What are the key properties of 4-[8-[(2R)-2-cyclopentyl-2-[[2-fluoro-5-(trifluoromethyl)benzoyl]amino]acetyl]-3-methyl-4-oxo-1,3,8-triazaspiro[4.5]decan-1-yl]benzoic acid?

4-[8-[(2R)-2-cyclopentyl-2-[[2-fluoro-5-(trifluoromethyl)benzoyl]amino]acetyl]-3-methyl-4-oxo-1,3,8-triazaspiro[4.5]decan-1-yl]benzoic acid has a molecular weight of 604.60 g/mol, XLogP of 4.13, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[8-[(2R)-2-cyclopentyl-2-[[2-fluoro-5-(trifluoromethyl)benzoyl]amino]acetyl]-3-methyl-4-oxo-1,3,8-triazaspiro[4.5]decan-1-yl]benzoic acid is sourced from PubChem (CID 118418034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).