(2S)-1-[[6-(difluoromethoxy)-2-[1-[5-[(3-ethylazetidin-1-yl)methyl]-7-(trifluoromethyl)-1,3-benzoxazol-2-yl]-6-methyl-5-(2-methylphenyl)cyclohexa-2,4-dien-1-yl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-2-carboxylic acid

C42H41F5N4O5 — CID 175409620

About (2S)-1-[[6-(difluoromethoxy)-2-[1-[5-[(3-ethylazetidin-1-yl)methyl]-7-(trifluoromethyl)-1,3-benzoxazol-2-yl]-6-methyl-5-(2-methylphenyl)cyclohexa-2,4-dien-1-yl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-2-carboxylic acid

(2S)-1-[[6-(difluoromethoxy)-2-[1-[5-[(3-ethylazetidin-1-yl)methyl]-7-(trifluoromethyl)-1,3-benzoxazol-2-yl]-6-methyl-5-(2-methylphenyl)cyclohexa-2,4-dien-1-yl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-2-carboxylic acid (PubChem CID 175409620) has the molecular formula C42H41F5N4O5 and a molecular weight of 776.80 g/mol. Its IUPAC name is (2S)-1-[[6-(difluoromethoxy)-2-[1-[5-[(3-ethylazetidin-1-yl)methyl]-7-(trifluoromethyl)-1,3-benzoxazol-2-yl]-6-methyl-5-(2-methylphenyl)cyclohexa-2,4-dien-1-yl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

• Compound Name: (2S)-1-[[6-(difluoromethoxy)-2-[1-[5-[(3-ethylazetidin-1-yl)methyl]-7-(trifluoromethyl)-1,3-benzoxazol-2-yl]-6-methyl-5-(2-methylphenyl)cyclohexa-2,4-dien-1-yl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-2-carboxylic acid
• PubChem CID: 175409620
• Molecular Formula: C42H41F5N4O5
• Molecular Weight: 776.80 g/mol
• Exact Mass: 776.30
• IUPAC Name: (2S)-1-[[6-(difluoromethoxy)-2-[1-[5-[(3-ethylazetidin-1-yl)methyl]-7-(trifluoromethyl)-1,3-benzoxazol-2-yl]-6-methyl-5-(2-methylphenyl)cyclohexa-2,4-dien-1-yl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-2-carboxylic acid
• SMILES: CCC1CN(Cc2cc(C(F)(F)F)c3oc(C4(c5nc6cc(CN7CCC[C@H]7C(=O)O)c(OC(F)F)cc6o5)C=CC=C(c5ccccc5C)C4C)nc3c2)C1
• InChI: InChI=1S/C42H41F5N4O5/c1-4-25-19-50(20-25)21-26-15-30(42(45,46)47)36-32(16-26)49-39(56-36)41(13-7-11-29(24(41)3)28-10-6-5-9-23(28)2)38-48-31-17-27(22-51-14-8-12-33(51)37(52)53)34(55-40(43)44)18-35(31)54-38/h5-7,9-11,13,15-18,24-25,33,40H,4,8,12,14,19-22H2,1-3H3,(H,52,53)/t24?,33-,41?/m0/s1
• InChIKey: AMRBUFVCMWEBEQ-DMNXTKELSA-N
• XLogP: 9.36
• TPSA: 105.07 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	776.80
LogP ≤ 5	9.36
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[[6-(difluoromethoxy)-2-[1-[5-[(3-ethylazetidin-1-yl)methyl]-7-(trifluoromethyl)-1,3-benzoxazol-2-yl]-6-methyl-5-(2-methylphenyl)cyclohexa-2,4-dien-1-yl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-2-carboxylic acid?

The IUPAC name of (2S)-1-[[6-(difluoromethoxy)-2-[1-[5-[(3-ethylazetidin-1-yl)methyl]-7-(trifluoromethyl)-1,3-benzoxazol-2-yl]-6-methyl-5-(2-methylphenyl)cyclohexa-2,4-dien-1-yl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-2-carboxylic acid (CID 175409620) is (2S)-1-[[6-(difluoromethoxy)-2-[1-[5-[(3-ethylazetidin-1-yl)methyl]-7-(trifluoromethyl)-1,3-benzoxazol-2-yl]-6-methyl-5-(2-methylphenyl)cyclohexa-2,4-dien-1-yl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-2-carboxylic acid.

What is the SMILES notation for (2S)-1-[[6-(difluoromethoxy)-2-[1-[5-[(3-ethylazetidin-1-yl)methyl]-7-(trifluoromethyl)-1,3-benzoxazol-2-yl]-6-methyl-5-(2-methylphenyl)cyclohexa-2,4-dien-1-yl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-2-carboxylic acid?

The canonical SMILES for (2S)-1-[[6-(difluoromethoxy)-2-[1-[5-[(3-ethylazetidin-1-yl)methyl]-7-(trifluoromethyl)-1,3-benzoxazol-2-yl]-6-methyl-5-(2-methylphenyl)cyclohexa-2,4-dien-1-yl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-2-carboxylic acid is CCC1CN(Cc2cc(C(F)(F)F)c3oc(C4(c5nc6cc(CN7CCC[C@H]7C(=O)O)c(OC(F)F)cc6o5)C=CC=C(c5ccccc5C)C4C)nc3c2)C1.

What is the InChIKey of (2S)-1-[[6-(difluoromethoxy)-2-[1-[5-[(3-ethylazetidin-1-yl)methyl]-7-(trifluoromethyl)-1,3-benzoxazol-2-yl]-6-methyl-5-(2-methylphenyl)cyclohexa-2,4-dien-1-yl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-2-carboxylic acid?

The InChIKey is AMRBUFVCMWEBEQ-DMNXTKELSA-N. The full InChI is InChI=1S/C42H41F5N4O5/c1-4-25-19-50(20-25)21-26-15-30(42(45,46)47)36-32(16-26)49-39(56-36)41(13-7-11-29(24(41)3)28-10-6-5-9-23(28)2)38-48-31-17-27(22-51-14-8-12-33(51)37(52)53)34(55-40(43)44)18-35(31)54-38/h5-7,9-11,13,15-18,24-25,33,40H,4,8,12,14,19-22H2,1-3H3,(H,52,53)/t24?,33-,41?/m0/s1.

What are the key properties of (2S)-1-[[6-(difluoromethoxy)-2-[1-[5-[(3-ethylazetidin-1-yl)methyl]-7-(trifluoromethyl)-1,3-benzoxazol-2-yl]-6-methyl-5-(2-methylphenyl)cyclohexa-2,4-dien-1-yl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-2-carboxylic acid?

(2S)-1-[[6-(difluoromethoxy)-2-[1-[5-[(3-ethylazetidin-1-yl)methyl]-7-(trifluoromethyl)-1,3-benzoxazol-2-yl]-6-methyl-5-(2-methylphenyl)cyclohexa-2,4-dien-1-yl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-2-carboxylic acid has a molecular weight of 776.80 g/mol, XLogP of 9.36, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-1-[[6-(difluoromethoxy)-2-[1-[5-[(3-ethylazetidin-1-yl)methyl]-7-(trifluoromethyl)-1,3-benzoxazol-2-yl]-6-methyl-5-(2-methylphenyl)cyclohexa-2,4-dien-1-yl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 175409620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).