cis-(1R,2S)-2-[3-[[2,6-dimethyl-4-(3-phenylpropyl)benzoyl]amino]-4-(trifluoromethyl)phenyl]cyclopropane-1-carboxylic acid

C29H28F3NO3 — CID 155451853

About cis-(1R,2S)-2-[3-[[2,6-dimethyl-4-(3-phenylpropyl)benzoyl]amino]-4-(trifluoromethyl)phenyl]cyclopropane-1-carboxylic acid

cis-(1R,2S)-2-[3-[[2,6-dimethyl-4-(3-phenylpropyl)benzoyl]amino]-4-(trifluoromethyl)phenyl]cyclopropane-1-carboxylic acid (PubChem CID 155451853) has the molecular formula C29H28F3NO3 and a molecular weight of 495.54 g/mol. Its IUPAC name is cis-(1R,2S)-2-[3-[[2,6-dimethyl-4-(3-phenylpropyl)benzoyl]amino]-4-(trifluoromethyl)phenyl]cyclopropane-1-carboxylic acid.

Molecular Properties

• Compound Name: cis-(1R,2S)-2-[3-[[2,6-dimethyl-4-(3-phenylpropyl)benzoyl]amino]-4-(trifluoromethyl)phenyl]cyclopropane-1-carboxylic acid
• PubChem CID: 155451853
• Molecular Formula: C29H28F3NO3
• Molecular Weight: 495.54 g/mol
• Exact Mass: 495.20
• IUPAC Name: cis-(1R,2S)-2-[3-[[2,6-dimethyl-4-(3-phenylpropyl)benzoyl]amino]-4-(trifluoromethyl)phenyl]cyclopropane-1-carboxylic acid
• SMILES: Cc1cc(CCCc2ccccc2)cc(C)c1C(=O)Nc1cc([C@H]2C[C@H]2C(=O)O)ccc1C(F)(F)F
• InChI: InChI=1S/C29H28F3NO3/c1-17-13-20(10-6-9-19-7-4-3-5-8-19)14-18(2)26(17)27(34)33-25-15-21(22-16-23(22)28(35)36)11-12-24(25)29(30,31)32/h3-5,7-8,11-15,22-23H,6,9-10,16H2,1-2H3,(H,33,34)(H,35,36)/t22-,23-/m1/s1
• InChIKey: JAZCTLYCRYUKJT-DHIUTWEWSA-N
• XLogP: 6.94
• TPSA: 66.40 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 2
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	495.54
LogP ≤ 5	6.94
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	2

Frequently Asked Questions

What is the IUPAC name of cis-(1R,2S)-2-[3-[[2,6-dimethyl-4-(3-phenylpropyl)benzoyl]amino]-4-(trifluoromethyl)phenyl]cyclopropane-1-carboxylic acid?

The IUPAC name of cis-(1R,2S)-2-[3-[[2,6-dimethyl-4-(3-phenylpropyl)benzoyl]amino]-4-(trifluoromethyl)phenyl]cyclopropane-1-carboxylic acid (CID 155451853) is cis-(1R,2S)-2-[3-[[2,6-dimethyl-4-(3-phenylpropyl)benzoyl]amino]-4-(trifluoromethyl)phenyl]cyclopropane-1-carboxylic acid.

What is the SMILES notation for cis-(1R,2S)-2-[3-[[2,6-dimethyl-4-(3-phenylpropyl)benzoyl]amino]-4-(trifluoromethyl)phenyl]cyclopropane-1-carboxylic acid?

The canonical SMILES for cis-(1R,2S)-2-[3-[[2,6-dimethyl-4-(3-phenylpropyl)benzoyl]amino]-4-(trifluoromethyl)phenyl]cyclopropane-1-carboxylic acid is Cc1cc(CCCc2ccccc2)cc(C)c1C(=O)Nc1cc([C@H]2C[C@H]2C(=O)O)ccc1C(F)(F)F.

What is the InChIKey of cis-(1R,2S)-2-[3-[[2,6-dimethyl-4-(3-phenylpropyl)benzoyl]amino]-4-(trifluoromethyl)phenyl]cyclopropane-1-carboxylic acid?

The InChIKey is JAZCTLYCRYUKJT-DHIUTWEWSA-N. The full InChI is InChI=1S/C29H28F3NO3/c1-17-13-20(10-6-9-19-7-4-3-5-8-19)14-18(2)26(17)27(34)33-25-15-21(22-16-23(22)28(35)36)11-12-24(25)29(30,31)32/h3-5,7-8,11-15,22-23H,6,9-10,16H2,1-2H3,(H,33,34)(H,35,36)/t22-,23-/m1/s1.

What are the key properties of cis-(1R,2S)-2-[3-[[2,6-dimethyl-4-(3-phenylpropyl)benzoyl]amino]-4-(trifluoromethyl)phenyl]cyclopropane-1-carboxylic acid?

cis-(1R,2S)-2-[3-[[2,6-dimethyl-4-(3-phenylpropyl)benzoyl]amino]-4-(trifluoromethyl)phenyl]cyclopropane-1-carboxylic acid has a molecular weight of 495.54 g/mol, XLogP of 6.94, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for cis-(1R,2S)-2-[3-[[2,6-dimethyl-4-(3-phenylpropyl)benzoyl]amino]-4-(trifluoromethyl)phenyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 155451853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).