(4S)-1-benzyl-4-(4-methoxyphenyl)-N-[3-methoxy-4-(1H-pyrazol-4-yl)phenyl]pyrrolidine-3-carboxamide;bis(2,2,2-trifluoroacetic acid)

C33H32F6N4O7 — CID 117077027

About (4S)-1-benzyl-4-(4-methoxyphenyl)-N-[3-methoxy-4-(1H-pyrazol-4-yl)phenyl]pyrrolidine-3-carboxamide;bis(2,2,2-trifluoroacetic acid)

(4S)-1-benzyl-4-(4-methoxyphenyl)-N-[3-methoxy-4-(1H-pyrazol-4-yl)phenyl]pyrrolidine-3-carboxamide;bis(2,2,2-trifluoroacetic acid) (PubChem CID 117077027) has the molecular formula C33H32F6N4O7 and a molecular weight of 710.63 g/mol. Its IUPAC name is (4S)-1-benzyl-4-(4-methoxyphenyl)-N-[3-methoxy-4-(1H-pyrazol-4-yl)phenyl]pyrrolidine-3-carboxamide;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: (4S)-1-benzyl-4-(4-methoxyphenyl)-N-[3-methoxy-4-(1H-pyrazol-4-yl)phenyl]pyrrolidine-3-carboxamide;bis(2,2,2-trifluoroacetic acid)
• PubChem CID: 117077027
• Molecular Formula: C33H32F6N4O7
• Molecular Weight: 710.63 g/mol
• Exact Mass: 710.22
• IUPAC Name: (4S)-1-benzyl-4-(4-methoxyphenyl)-N-[3-methoxy-4-(1H-pyrazol-4-yl)phenyl]pyrrolidine-3-carboxamide;bis(2,2,2-trifluoroacetic acid)
• SMILES: COc1ccc([C@H]2CN(Cc3ccccc3)CC2C(=O)Nc2ccc(-c3cn[nH]c3)c(OC)c2)cc1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
• InChI: InChI=1S/C29H30N4O3.2C2HF3O2/c1-35-24-11-8-21(9-12-24)26-18-33(17-20-6-4-3-5-7-20)19-27(26)29(34)32-23-10-13-25(28(14-23)36-2)22-15-30-31-16-22;2*3-2(4,5)1(6)7/h3-16,26-27H,17-19H2,1-2H3,(H,30,31)(H,32,34);2*(H,6,7)/t26-,27?;;/m1../s1
• InChIKey: KWIYDHOPOWVWPU-RUGHQCMPSA-N
• XLogP: 6.21
• TPSA: 154.08 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	710.63
LogP ≤ 5	6.21
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (4S)-1-benzyl-4-(4-methoxyphenyl)-N-[3-methoxy-4-(1H-pyrazol-4-yl)phenyl]pyrrolidine-3-carboxamide;bis(2,2,2-trifluoroacetic acid)?

The IUPAC name of (4S)-1-benzyl-4-(4-methoxyphenyl)-N-[3-methoxy-4-(1H-pyrazol-4-yl)phenyl]pyrrolidine-3-carboxamide;bis(2,2,2-trifluoroacetic acid) (CID 117077027) is (4S)-1-benzyl-4-(4-methoxyphenyl)-N-[3-methoxy-4-(1H-pyrazol-4-yl)phenyl]pyrrolidine-3-carboxamide;bis(2,2,2-trifluoroacetic acid).

What is the SMILES notation for (4S)-1-benzyl-4-(4-methoxyphenyl)-N-[3-methoxy-4-(1H-pyrazol-4-yl)phenyl]pyrrolidine-3-carboxamide;bis(2,2,2-trifluoroacetic acid)?

The canonical SMILES for (4S)-1-benzyl-4-(4-methoxyphenyl)-N-[3-methoxy-4-(1H-pyrazol-4-yl)phenyl]pyrrolidine-3-carboxamide;bis(2,2,2-trifluoroacetic acid) is COc1ccc([C@H]2CN(Cc3ccccc3)CC2C(=O)Nc2ccc(-c3cn[nH]c3)c(OC)c2)cc1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.

What is the InChIKey of (4S)-1-benzyl-4-(4-methoxyphenyl)-N-[3-methoxy-4-(1H-pyrazol-4-yl)phenyl]pyrrolidine-3-carboxamide;bis(2,2,2-trifluoroacetic acid)?

The InChIKey is KWIYDHOPOWVWPU-RUGHQCMPSA-N. The full InChI is InChI=1S/C29H30N4O3.2C2HF3O2/c1-35-24-11-8-21(9-12-24)26-18-33(17-20-6-4-3-5-7-20)19-27(26)29(34)32-23-10-13-25(28(14-23)36-2)22-15-30-31-16-22;2*3-2(4,5)1(6)7/h3-16,26-27H,17-19H2,1-2H3,(H,30,31)(H,32,34);2*(H,6,7)/t26-,27?;;/m1../s1.

What are the key properties of (4S)-1-benzyl-4-(4-methoxyphenyl)-N-[3-methoxy-4-(1H-pyrazol-4-yl)phenyl]pyrrolidine-3-carboxamide;bis(2,2,2-trifluoroacetic acid)?

(4S)-1-benzyl-4-(4-methoxyphenyl)-N-[3-methoxy-4-(1H-pyrazol-4-yl)phenyl]pyrrolidine-3-carboxamide;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 710.63 g/mol, XLogP of 6.21, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-1-benzyl-4-(4-methoxyphenyl)-N-[3-methoxy-4-(1H-pyrazol-4-yl)phenyl]pyrrolidine-3-carboxamide;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 117077027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).