3-[(2S,4S)-4-[[(1S)-2,3-dihydro-1H-inden-1-yl]amino]-5-oxo-1-[4-(trifluoromethyl)phenyl]pyrrolidin-2-yl]benzoic acid;ethyl 3-[(2S,4S)-4-[[(1S)-2,3-dihydro-1H-inden-1-yl]amino]-5-oxo-1-[4-(trifluoromethyl)phenyl]pyrrolidin-2-yl]benzoate

C56H50F6N4O6 — CID 163870245

About 3-[(2S,4S)-4-[[(1S)-2,3-dihydro-1H-inden-1-yl]amino]-5-oxo-1-[4-(trifluoromethyl)phenyl]pyrrolidin-2-yl]benzoic acid;ethyl 3-[(2S,4S)-4-[[(1S)-2,3-dihydro-1H-inden-1-yl]amino]-5-oxo-1-[4-(trifluoromethyl)phenyl]pyrrolidin-2-yl]benzoate

3-[(2S,4S)-4-[[(1S)-2,3-dihydro-1H-inden-1-yl]amino]-5-oxo-1-[4-(trifluoromethyl)phenyl]pyrrolidin-2-yl]benzoic acid;ethyl 3-[(2S,4S)-4-[[(1S)-2,3-dihydro-1H-inden-1-yl]amino]-5-oxo-1-[4-(trifluoromethyl)phenyl]pyrrolidin-2-yl]benzoate (PubChem CID 163870245) has the molecular formula C56H50F6N4O6 and a molecular weight of 989.03 g/mol. Its IUPAC name is 3-[(2S,4S)-4-[[(1S)-2,3-dihydro-1H-inden-1-yl]amino]-5-oxo-1-[4-(trifluoromethyl)phenyl]pyrrolidin-2-yl]benzoic acid;ethyl 3-[(2S,4S)-4-[[(1S)-2,3-dihydro-1H-inden-1-yl]amino]-5-oxo-1-[4-(trifluoromethyl)phenyl]pyrrolidin-2-yl]benzoate.

Molecular Properties

• Compound Name: 3-[(2S,4S)-4-[[(1S)-2,3-dihydro-1H-inden-1-yl]amino]-5-oxo-1-[4-(trifluoromethyl)phenyl]pyrrolidin-2-yl]benzoic acid;ethyl 3-[(2S,4S)-4-[[(1S)-2,3-dihydro-1H-inden-1-yl]amino]-5-oxo-1-[4-(trifluoromethyl)phenyl]pyrrolidin-2-yl]benzoate
• PubChem CID: 163870245
• Molecular Formula: C56H50F6N4O6
• Molecular Weight: 989.03 g/mol
• Exact Mass: 988.36
• IUPAC Name: 3-[(2S,4S)-4-[[(1S)-2,3-dihydro-1H-inden-1-yl]amino]-5-oxo-1-[4-(trifluoromethyl)phenyl]pyrrolidin-2-yl]benzoic acid;ethyl 3-[(2S,4S)-4-[[(1S)-2,3-dihydro-1H-inden-1-yl]amino]-5-oxo-1-[4-(trifluoromethyl)phenyl]pyrrolidin-2-yl]benzoate
• SMILES: CCOC(=O)c1cccc([C@@H]2C[C@H](N[C@H]3CCc4ccccc43)C(=O)N2c2ccc(C(F)(F)F)cc2)c1.O=C(O)c1cccc([C@@H]2C[C@H](N[C@H]3CCc4ccccc43)C(=O)N2c2ccc(C(F)(F)F)cc2)c1
• InChI: InChI=1S/C29H27F3N2O3.C27H23F3N2O3/c1-2-37-28(36)20-8-5-7-19(16-20)26-17-25(33-24-15-10-18-6-3-4-9-23(18)24)27(35)34(26)22-13-11-21(12-14-22)29(30,31)32;28-27(29,30)19-9-11-20(12-10-19)32-24(17-5-3-6-18(14-17)26(34)35)15-23(25(32)33)31-22-13-8-16-4-1-2-7-21(16)22/h3-9,11-14,16,24-26,33H,2,10,15,17H2,1H3;1-7,9-12,14,22-24,31H,8,13,15H2,(H,34,35)/t24-,25-,26-;22-,23-,24-/m00/s1
• InChIKey: PKECXGXTLAYHFZ-FDHFFSNSSA-N
• XLogP: 11.53
• TPSA: 128.28 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	989.03
LogP ≤ 5	11.53
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3-[(2S,4S)-4-[[(1S)-2,3-dihydro-1H-inden-1-yl]amino]-5-oxo-1-[4-(trifluoromethyl)phenyl]pyrrolidin-2-yl]benzoic acid;ethyl 3-[(2S,4S)-4-[[(1S)-2,3-dihydro-1H-inden-1-yl]amino]-5-oxo-1-[4-(trifluoromethyl)phenyl]pyrrolidin-2-yl]benzoate?

The IUPAC name of 3-[(2S,4S)-4-[[(1S)-2,3-dihydro-1H-inden-1-yl]amino]-5-oxo-1-[4-(trifluoromethyl)phenyl]pyrrolidin-2-yl]benzoic acid;ethyl 3-[(2S,4S)-4-[[(1S)-2,3-dihydro-1H-inden-1-yl]amino]-5-oxo-1-[4-(trifluoromethyl)phenyl]pyrrolidin-2-yl]benzoate (CID 163870245) is 3-[(2S,4S)-4-[[(1S)-2,3-dihydro-1H-inden-1-yl]amino]-5-oxo-1-[4-(trifluoromethyl)phenyl]pyrrolidin-2-yl]benzoic acid;ethyl 3-[(2S,4S)-4-[[(1S)-2,3-dihydro-1H-inden-1-yl]amino]-5-oxo-1-[4-(trifluoromethyl)phenyl]pyrrolidin-2-yl]benzoate.

What is the SMILES notation for 3-[(2S,4S)-4-[[(1S)-2,3-dihydro-1H-inden-1-yl]amino]-5-oxo-1-[4-(trifluoromethyl)phenyl]pyrrolidin-2-yl]benzoic acid;ethyl 3-[(2S,4S)-4-[[(1S)-2,3-dihydro-1H-inden-1-yl]amino]-5-oxo-1-[4-(trifluoromethyl)phenyl]pyrrolidin-2-yl]benzoate?

The canonical SMILES for 3-[(2S,4S)-4-[[(1S)-2,3-dihydro-1H-inden-1-yl]amino]-5-oxo-1-[4-(trifluoromethyl)phenyl]pyrrolidin-2-yl]benzoic acid;ethyl 3-[(2S,4S)-4-[[(1S)-2,3-dihydro-1H-inden-1-yl]amino]-5-oxo-1-[4-(trifluoromethyl)phenyl]pyrrolidin-2-yl]benzoate is CCOC(=O)c1cccc([C@@H]2C[C@H](N[C@H]3CCc4ccccc43)C(=O)N2c2ccc(C(F)(F)F)cc2)c1.O=C(O)c1cccc([C@@H]2C[C@H](N[C@H]3CCc4ccccc43)C(=O)N2c2ccc(C(F)(F)F)cc2)c1.

What is the InChIKey of 3-[(2S,4S)-4-[[(1S)-2,3-dihydro-1H-inden-1-yl]amino]-5-oxo-1-[4-(trifluoromethyl)phenyl]pyrrolidin-2-yl]benzoic acid;ethyl 3-[(2S,4S)-4-[[(1S)-2,3-dihydro-1H-inden-1-yl]amino]-5-oxo-1-[4-(trifluoromethyl)phenyl]pyrrolidin-2-yl]benzoate?

The InChIKey is PKECXGXTLAYHFZ-FDHFFSNSSA-N. The full InChI is InChI=1S/C29H27F3N2O3.C27H23F3N2O3/c1-2-37-28(36)20-8-5-7-19(16-20)26-17-25(33-24-15-10-18-6-3-4-9-23(18)24)27(35)34(26)22-13-11-21(12-14-22)29(30,31)32;28-27(29,30)19-9-11-20(12-10-19)32-24(17-5-3-6-18(14-17)26(34)35)15-23(25(32)33)31-22-13-8-16-4-1-2-7-21(16)22/h3-9,11-14,16,24-26,33H,2,10,15,17H2,1H3;1-7,9-12,14,22-24,31H,8,13,15H2,(H,34,35)/t24-,25-,26-;22-,23-,24-/m00/s1.

What are the key properties of 3-[(2S,4S)-4-[[(1S)-2,3-dihydro-1H-inden-1-yl]amino]-5-oxo-1-[4-(trifluoromethyl)phenyl]pyrrolidin-2-yl]benzoic acid;ethyl 3-[(2S,4S)-4-[[(1S)-2,3-dihydro-1H-inden-1-yl]amino]-5-oxo-1-[4-(trifluoromethyl)phenyl]pyrrolidin-2-yl]benzoate?

3-[(2S,4S)-4-[[(1S)-2,3-dihydro-1H-inden-1-yl]amino]-5-oxo-1-[4-(trifluoromethyl)phenyl]pyrrolidin-2-yl]benzoic acid;ethyl 3-[(2S,4S)-4-[[(1S)-2,3-dihydro-1H-inden-1-yl]amino]-5-oxo-1-[4-(trifluoromethyl)phenyl]pyrrolidin-2-yl]benzoate has a molecular weight of 989.03 g/mol, XLogP of 11.53, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(2S,4S)-4-[[(1S)-2,3-dihydro-1H-inden-1-yl]amino]-5-oxo-1-[4-(trifluoromethyl)phenyl]pyrrolidin-2-yl]benzoic acid;ethyl 3-[(2S,4S)-4-[[(1S)-2,3-dihydro-1H-inden-1-yl]amino]-5-oxo-1-[4-(trifluoromethyl)phenyl]pyrrolidin-2-yl]benzoate is sourced from PubChem (CID 163870245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).