(3R)-1-[[2-[2-chloro-3-[3-[(E)-2-[4-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-5-methoxy-2-(trifluoromethyl)phenyl]ethenyl]-2-methylphenyl]phenyl]-7-cyano-1,3-benzoxazol-5-yl]methyl]pyrrolidine-3-carboxylic acid

C42H38ClF3N4O5 — CID 155308348

IUPAC(3R)-1-[[2-[2-chloro-3-[3-[(E)-2-[4-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-5-methoxy-2-(trifluoromethyl)phenyl]ethenyl]-2-methylphenyl]phenyl]-7-cyano-1,3-benzoxazol-5-yl]methyl]pyrrolidine-3-carboxylic acid
SMILESCOc1cc(/C=C/c2cccc(-c3cccc(-c4nc5cc(CN6CC[C@@H](C(=O)O)C6)cc(C#N)c5o4)c3Cl)c2C)c(C(F)(F)F)cc1CN1CC[C@@H](O)C1
InChIInChI=1S/C42H38ClF3N4O5/c1-24-26(9-10-27-18-37(54-2)30(17-35(27)42(44,45)46)22-50-14-12-31(51)23-50)5-3-6-32(24)33-7-4-8-34(38(33)43)40-48-36-16-25(15-29(19-47)39(36)55-40)20-49-13-11-28(21-49)41(52)53/h3-10,15-18,28,31,51H,11-14,20-23H2,1-2H3,(H,52,53)/b10-9+/t28-,31-/m1/s1
InChIKeyDTTICNZOOBSYIV-AYACFEEGSA-N
MW771.24 g/mol
LogP8.67
Rot. Bonds10

About (3R)-1-[[2-[2-chloro-3-[3-[(E)-2-[4-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-5-methoxy-2-(trifluoromethyl)phenyl]ethenyl]-2-methylphenyl]phenyl]-7-cyano-1,3-benzoxazol-5-yl]methyl]pyrrolidine-3-carboxylic acid

(3R)-1-[[2-[2-chloro-3-[3-[(E)-2-[4-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-5-methoxy-2-(trifluoromethyl)phenyl]ethenyl]-2-methylphenyl]phenyl]-7-cyano-1,3-benzoxazol-5-yl]methyl]pyrrolidine-3-carboxylic acid (PubChem CID 155308348) has the molecular formula C42H38ClF3N4O5 and a molecular weight of 771.24 g/mol. Its IUPAC name is (3R)-1-[[2-[2-chloro-3-[3-[(E)-2-[4-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-5-methoxy-2-(trifluoromethyl)phenyl]ethenyl]-2-methylphenyl]phenyl]-7-cyano-1,3-benzoxazol-5-yl]methyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3R)-1-[[2-[2-chloro-3-[3-[(E)-2-[4-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-5-methoxy-2-(trifluoromethyl)phenyl]ethenyl]-2-methylphenyl]phenyl]-7-cyano-1,3-benzoxazol-5-yl]methyl]pyrrolidine-3-carboxylic acid
PubChem CID155308348
Molecular FormulaC42H38ClF3N4O5
Molecular Weight771.24 g/mol
Exact Mass770.25
IUPAC Name(3R)-1-[[2-[2-chloro-3-[3-[(E)-2-[4-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-5-methoxy-2-(trifluoromethyl)phenyl]ethenyl]-2-methylphenyl]phenyl]-7-cyano-1,3-benzoxazol-5-yl]methyl]pyrrolidine-3-carboxylic acid
SMILESCOc1cc(/C=C/c2cccc(-c3cccc(-c4nc5cc(CN6CC[C@@H](C(=O)O)C6)cc(C#N)c5o4)c3Cl)c2C)c(C(F)(F)F)cc1CN1CC[C@@H](O)C1
InChIInChI=1S/C42H38ClF3N4O5/c1-24-26(9-10-27-18-37(54-2)30(17-35(27)42(44,45)46)22-50-14-12-31(51)23-50)5-3-6-32(24)33-7-4-8-34(38(33)43)40-48-36-16-25(15-29(19-47)39(36)55-40)20-49-13-11-28(21-49)41(52)53/h3-10,15-18,28,31,51H,11-14,20-23H2,1-2H3,(H,52,53)/b10-9+/t28-,31-/m1/s1
InChIKeyDTTICNZOOBSYIV-AYACFEEGSA-N
XLogP8.67
TPSA123.06 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500771.24
LogP ≤ 58.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'stilbene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3R)-1-[[2-[2-chloro-3-[3-[(E)-2-[4-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-5-methoxy-2-(trifluoromethyl)phenyl]ethenyl]-2-methylphenyl]phenyl]-7-cyano-1,3-benzoxazol-5-yl]methyl]pyrrolidine-3-carboxylic acid?
The IUPAC name of (3R)-1-[[2-[2-chloro-3-[3-[(E)-2-[4-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-5-methoxy-2-(trifluoromethyl)phenyl]ethenyl]-2-methylphenyl]phenyl]-7-cyano-1,3-benzoxazol-5-yl]methyl]pyrrolidine-3-carboxylic acid (CID 155308348) is (3R)-1-[[2-[2-chloro-3-[3-[(E)-2-[4-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-5-methoxy-2-(trifluoromethyl)phenyl]ethenyl]-2-methylphenyl]phenyl]-7-cyano-1,3-benzoxazol-5-yl]methyl]pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3R)-1-[[2-[2-chloro-3-[3-[(E)-2-[4-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-5-methoxy-2-(trifluoromethyl)phenyl]ethenyl]-2-methylphenyl]phenyl]-7-cyano-1,3-benzoxazol-5-yl]methyl]pyrrolidine-3-carboxylic acid?
The canonical SMILES for (3R)-1-[[2-[2-chloro-3-[3-[(E)-2-[4-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-5-methoxy-2-(trifluoromethyl)phenyl]ethenyl]-2-methylphenyl]phenyl]-7-cyano-1,3-benzoxazol-5-yl]methyl]pyrrolidine-3-carboxylic acid is COc1cc(/C=C/c2cccc(-c3cccc(-c4nc5cc(CN6CC[C@@H](C(=O)O)C6)cc(C#N)c5o4)c3Cl)c2C)c(C(F)(F)F)cc1CN1CC[C@@H](O)C1.
What is the InChIKey of (3R)-1-[[2-[2-chloro-3-[3-[(E)-2-[4-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-5-methoxy-2-(trifluoromethyl)phenyl]ethenyl]-2-methylphenyl]phenyl]-7-cyano-1,3-benzoxazol-5-yl]methyl]pyrrolidine-3-carboxylic acid?
The InChIKey is DTTICNZOOBSYIV-AYACFEEGSA-N. The full InChI is InChI=1S/C42H38ClF3N4O5/c1-24-26(9-10-27-18-37(54-2)30(17-35(27)42(44,45)46)22-50-14-12-31(51)23-50)5-3-6-32(24)33-7-4-8-34(38(33)43)40-48-36-16-25(15-29(19-47)39(36)55-40)20-49-13-11-28(21-49)41(52)53/h3-10,15-18,28,31,51H,11-14,20-23H2,1-2H3,(H,52,53)/b10-9+/t28-,31-/m1/s1.
What are the key properties of (3R)-1-[[2-[2-chloro-3-[3-[(E)-2-[4-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-5-methoxy-2-(trifluoromethyl)phenyl]ethenyl]-2-methylphenyl]phenyl]-7-cyano-1,3-benzoxazol-5-yl]methyl]pyrrolidine-3-carboxylic acid?
(3R)-1-[[2-[2-chloro-3-[3-[(E)-2-[4-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-5-methoxy-2-(trifluoromethyl)phenyl]ethenyl]-2-methylphenyl]phenyl]-7-cyano-1,3-benzoxazol-5-yl]methyl]pyrrolidine-3-carboxylic acid has a molecular weight of 771.24 g/mol, XLogP of 8.67, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-[[2-[2-chloro-3-[3-[(E)-2-[4-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-5-methoxy-2-(trifluoromethyl)phenyl]ethenyl]-2-methylphenyl]phenyl]-7-cyano-1,3-benzoxazol-5-yl]methyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 155308348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).