[12-[(3R,4S)-4-ethyl-1-(2,2,2-trifluoroethylcarbamoyl)pyrrolidin-3-yl]-1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-5-yl]methyl 2-(3-chloro-2-methylanilino)benzoate

C32H31ClF3N7O3 — CID 171731061

About [12-[(3R,4S)-4-ethyl-1-(2,2,2-trifluoroethylcarbamoyl)pyrrolidin-3-yl]-1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-5-yl]methyl 2-(3-chloro-2-methylanilino)benzoate

[12-[(3R,4S)-4-ethyl-1-(2,2,2-trifluoroethylcarbamoyl)pyrrolidin-3-yl]-1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-5-yl]methyl 2-(3-chloro-2-methylanilino)benzoate (PubChem CID 171731061) has the molecular formula C32H31ClF3N7O3 and a molecular weight of 654.09 g/mol. Its IUPAC name is [12-[(3R,4S)-4-ethyl-1-(2,2,2-trifluoroethylcarbamoyl)pyrrolidin-3-yl]-1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-5-yl]methyl 2-(3-chloro-2-methylanilino)benzoate.

Molecular Properties

• Compound Name: [12-[(3R,4S)-4-ethyl-1-(2,2,2-trifluoroethylcarbamoyl)pyrrolidin-3-yl]-1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-5-yl]methyl 2-(3-chloro-2-methylanilino)benzoate
• PubChem CID: 171731061
• Molecular Formula: C32H31ClF3N7O3
• Molecular Weight: 654.09 g/mol
• Exact Mass: 653.21
• IUPAC Name: [12-[(3R,4S)-4-ethyl-1-(2,2,2-trifluoroethylcarbamoyl)pyrrolidin-3-yl]-1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-5-yl]methyl 2-(3-chloro-2-methylanilino)benzoate
• SMILES: CC[C@@H]1CN(C(=O)NCC(F)(F)F)C[C@@H]1c1cnc2cnc3c(ccn3COC(=O)c3ccccc3Nc3cccc(Cl)c3C)n12
• InChI: InChI=1S/C32H31ClF3N7O3/c1-3-20-15-42(31(45)39-17-32(34,35)36)16-22(20)27-13-37-28-14-38-29-26(43(27)28)11-12-41(29)18-46-30(44)21-7-4-5-9-25(21)40-24-10-6-8-23(33)19(24)2/h4-14,20,22,40H,3,15-18H2,1-2H3,(H,39,45)/t20-,22+/m1/s1
• InChIKey: GKRQWWGDPGLVLO-IRLDBZIGSA-N
• XLogP: 6.90
• TPSA: 105.79 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	654.09
LogP ≤ 5	6.90
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of [12-[(3R,4S)-4-ethyl-1-(2,2,2-trifluoroethylcarbamoyl)pyrrolidin-3-yl]-1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-5-yl]methyl 2-(3-chloro-2-methylanilino)benzoate?

The IUPAC name of [12-[(3R,4S)-4-ethyl-1-(2,2,2-trifluoroethylcarbamoyl)pyrrolidin-3-yl]-1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-5-yl]methyl 2-(3-chloro-2-methylanilino)benzoate (CID 171731061) is [12-[(3R,4S)-4-ethyl-1-(2,2,2-trifluoroethylcarbamoyl)pyrrolidin-3-yl]-1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-5-yl]methyl 2-(3-chloro-2-methylanilino)benzoate.

What is the SMILES notation for [12-[(3R,4S)-4-ethyl-1-(2,2,2-trifluoroethylcarbamoyl)pyrrolidin-3-yl]-1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-5-yl]methyl 2-(3-chloro-2-methylanilino)benzoate?

The canonical SMILES for [12-[(3R,4S)-4-ethyl-1-(2,2,2-trifluoroethylcarbamoyl)pyrrolidin-3-yl]-1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-5-yl]methyl 2-(3-chloro-2-methylanilino)benzoate is CC[C@@H]1CN(C(=O)NCC(F)(F)F)C[C@@H]1c1cnc2cnc3c(ccn3COC(=O)c3ccccc3Nc3cccc(Cl)c3C)n12.

What is the InChIKey of [12-[(3R,4S)-4-ethyl-1-(2,2,2-trifluoroethylcarbamoyl)pyrrolidin-3-yl]-1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-5-yl]methyl 2-(3-chloro-2-methylanilino)benzoate?

The InChIKey is GKRQWWGDPGLVLO-IRLDBZIGSA-N. The full InChI is InChI=1S/C32H31ClF3N7O3/c1-3-20-15-42(31(45)39-17-32(34,35)36)16-22(20)27-13-37-28-14-38-29-26(43(27)28)11-12-41(29)18-46-30(44)21-7-4-5-9-25(21)40-24-10-6-8-23(33)19(24)2/h4-14,20,22,40H,3,15-18H2,1-2H3,(H,39,45)/t20-,22+/m1/s1.

What are the key properties of [12-[(3R,4S)-4-ethyl-1-(2,2,2-trifluoroethylcarbamoyl)pyrrolidin-3-yl]-1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-5-yl]methyl 2-(3-chloro-2-methylanilino)benzoate?

[12-[(3R,4S)-4-ethyl-1-(2,2,2-trifluoroethylcarbamoyl)pyrrolidin-3-yl]-1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-5-yl]methyl 2-(3-chloro-2-methylanilino)benzoate has a molecular weight of 654.09 g/mol, XLogP of 6.90, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [12-[(3R,4S)-4-ethyl-1-(2,2,2-trifluoroethylcarbamoyl)pyrrolidin-3-yl]-1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-5-yl]methyl 2-(3-chloro-2-methylanilino)benzoate is sourced from PubChem (CID 171731061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).