methyl N-[2-[(2S)-2-[6-[(2R)-1-[3,5-difluoro-4-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]phenyl]pyrrolidin-2-yl]-5-fluoro-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]carbamate

C36H37F6N7O3 — CID 129198071

About methyl N-[2-[(2S)-2-[6-[(2R)-1-[3,5-difluoro-4-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]phenyl]pyrrolidin-2-yl]-5-fluoro-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]carbamate

methyl N-[2-[(2S)-2-[6-[(2R)-1-[3,5-difluoro-4-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]phenyl]pyrrolidin-2-yl]-5-fluoro-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]carbamate (PubChem CID 129198071) has the molecular formula C36H37F6N7O3 and a molecular weight of 729.73 g/mol. Its IUPAC name is methyl N-[2-[(2S)-2-[6-[(2R)-1-[3,5-difluoro-4-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]phenyl]pyrrolidin-2-yl]-5-fluoro-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]carbamate.

Molecular Properties

• Compound Name: methyl N-[2-[(2S)-2-[6-[(2R)-1-[3,5-difluoro-4-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]phenyl]pyrrolidin-2-yl]-5-fluoro-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]carbamate
• PubChem CID: 129198071
• Molecular Formula: C36H37F6N7O3
• Molecular Weight: 729.73 g/mol
• Exact Mass: 729.29
• IUPAC Name: methyl N-[2-[(2S)-2-[6-[(2R)-1-[3,5-difluoro-4-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]phenyl]pyrrolidin-2-yl]-5-fluoro-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]carbamate
• SMILES: COC(=O)NCC(=O)N1CCC[C@H]1c1nc2cc(F)c([C@H]3CCCN3c3cc(F)c(N4CCN(c5ccc(C(F)(F)F)cc5)CC4)c(F)c3)cc2[nH]1
• InChI: InChI=1S/C36H37F6N7O3/c1-52-35(51)43-20-32(50)49-11-3-5-31(49)34-44-28-18-24(25(37)19-29(28)45-34)30-4-2-10-48(30)23-16-26(38)33(27(39)17-23)47-14-12-46(13-15-47)22-8-6-21(7-9-22)36(40,41)42/h6-9,16-19,30-31H,2-5,10-15,20H2,1H3,(H,43,51)(H,44,45)/t30-,31+/m1/s1
• InChIKey: PMOMMLKCHCGBCG-JSOSNVBQSA-N
• XLogP: 6.69
• TPSA: 97.04 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	729.73
LogP ≤ 5	6.69
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl N-[2-[(2S)-2-[6-[(2R)-1-[3,5-difluoro-4-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]phenyl]pyrrolidin-2-yl]-5-fluoro-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]carbamate?

The IUPAC name of methyl N-[2-[(2S)-2-[6-[(2R)-1-[3,5-difluoro-4-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]phenyl]pyrrolidin-2-yl]-5-fluoro-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]carbamate (CID 129198071) is methyl N-[2-[(2S)-2-[6-[(2R)-1-[3,5-difluoro-4-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]phenyl]pyrrolidin-2-yl]-5-fluoro-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]carbamate.

What is the SMILES notation for methyl N-[2-[(2S)-2-[6-[(2R)-1-[3,5-difluoro-4-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]phenyl]pyrrolidin-2-yl]-5-fluoro-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]carbamate?

The canonical SMILES for methyl N-[2-[(2S)-2-[6-[(2R)-1-[3,5-difluoro-4-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]phenyl]pyrrolidin-2-yl]-5-fluoro-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]carbamate is COC(=O)NCC(=O)N1CCC[C@H]1c1nc2cc(F)c([C@H]3CCCN3c3cc(F)c(N4CCN(c5ccc(C(F)(F)F)cc5)CC4)c(F)c3)cc2[nH]1.

What is the InChIKey of methyl N-[2-[(2S)-2-[6-[(2R)-1-[3,5-difluoro-4-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]phenyl]pyrrolidin-2-yl]-5-fluoro-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]carbamate?

The InChIKey is PMOMMLKCHCGBCG-JSOSNVBQSA-N. The full InChI is InChI=1S/C36H37F6N7O3/c1-52-35(51)43-20-32(50)49-11-3-5-31(49)34-44-28-18-24(25(37)19-29(28)45-34)30-4-2-10-48(30)23-16-26(38)33(27(39)17-23)47-14-12-46(13-15-47)22-8-6-21(7-9-22)36(40,41)42/h6-9,16-19,30-31H,2-5,10-15,20H2,1H3,(H,43,51)(H,44,45)/t30-,31+/m1/s1.

What are the key properties of methyl N-[2-[(2S)-2-[6-[(2R)-1-[3,5-difluoro-4-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]phenyl]pyrrolidin-2-yl]-5-fluoro-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]carbamate?

methyl N-[2-[(2S)-2-[6-[(2R)-1-[3,5-difluoro-4-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]phenyl]pyrrolidin-2-yl]-5-fluoro-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]carbamate has a molecular weight of 729.73 g/mol, XLogP of 6.69, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[2-[(2S)-2-[6-[(2R)-1-[3,5-difluoro-4-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]phenyl]pyrrolidin-2-yl]-5-fluoro-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]carbamate is sourced from PubChem (CID 129198071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).