(2S)-1-[[6-(difluoromethoxy)-2-[2-methyl-3-[2-methyl-3-[5-(pyrrolidin-1-ylmethyl)-6-(trifluoromethyl)-1,3-benzoxazol-2-yl]phenyl]phenyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-2-carboxylic acid

C41H37F5N4O5 — CID 155037797

IUPAC(2S)-1-[[6-(difluoromethoxy)-2-[2-methyl-3-[2-methyl-3-[5-(pyrrolidin-1-ylmethyl)-6-(trifluoromethyl)-1,3-benzoxazol-2-yl]phenyl]phenyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-2-carboxylic acid
SMILESCc1c(-c2nc3cc(CN4CCC[C@H]4C(=O)O)c(OC(F)F)cc3o2)cccc1-c1cccc(-c2nc3cc(CN4CCCC4)c(C(F)(F)F)cc3o2)c1C
InChIInChI=1S/C41H37F5N4O5/c1-22-26(8-5-10-28(22)37-47-31-16-24(20-49-13-3-4-14-49)30(41(44,45)46)18-35(31)53-37)27-9-6-11-29(23(27)2)38-48-32-17-25(21-50-15-7-12-33(50)39(51)52)34(55-40(42)43)19-36(32)54-38/h5-6,8-11,16-19,33,40H,3-4,7,12-15,20-21H2,1-2H3,(H,51,52)/t33-/m0/s1
InChIKeyBVDDTRSYUWJSMY-XIFFEERXSA-N
MW760.76 g/mol
LogP9.85
Rot. Bonds10

About (2S)-1-[[6-(difluoromethoxy)-2-[2-methyl-3-[2-methyl-3-[5-(pyrrolidin-1-ylmethyl)-6-(trifluoromethyl)-1,3-benzoxazol-2-yl]phenyl]phenyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-2-carboxylic acid

(2S)-1-[[6-(difluoromethoxy)-2-[2-methyl-3-[2-methyl-3-[5-(pyrrolidin-1-ylmethyl)-6-(trifluoromethyl)-1,3-benzoxazol-2-yl]phenyl]phenyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-2-carboxylic acid (PubChem CID 155037797) has the molecular formula C41H37F5N4O5 and a molecular weight of 760.76 g/mol. Its IUPAC name is (2S)-1-[[6-(difluoromethoxy)-2-[2-methyl-3-[2-methyl-3-[5-(pyrrolidin-1-ylmethyl)-6-(trifluoromethyl)-1,3-benzoxazol-2-yl]phenyl]phenyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-1-[[6-(difluoromethoxy)-2-[2-methyl-3-[2-methyl-3-[5-(pyrrolidin-1-ylmethyl)-6-(trifluoromethyl)-1,3-benzoxazol-2-yl]phenyl]phenyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-2-carboxylic acid
PubChem CID155037797
Molecular FormulaC41H37F5N4O5
Molecular Weight760.76 g/mol
Exact Mass760.27
IUPAC Name(2S)-1-[[6-(difluoromethoxy)-2-[2-methyl-3-[2-methyl-3-[5-(pyrrolidin-1-ylmethyl)-6-(trifluoromethyl)-1,3-benzoxazol-2-yl]phenyl]phenyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-2-carboxylic acid
SMILESCc1c(-c2nc3cc(CN4CCC[C@H]4C(=O)O)c(OC(F)F)cc3o2)cccc1-c1cccc(-c2nc3cc(CN4CCCC4)c(C(F)(F)F)cc3o2)c1C
InChIInChI=1S/C41H37F5N4O5/c1-22-26(8-5-10-28(22)37-47-31-16-24(20-49-13-3-4-14-49)30(41(44,45)46)18-35(31)53-37)27-9-6-11-29(23(27)2)38-48-32-17-25(21-50-15-7-12-33(50)39(51)52)34(55-40(42)43)19-36(32)54-38/h5-6,8-11,16-19,33,40H,3-4,7,12-15,20-21H2,1-2H3,(H,51,52)/t33-/m0/s1
InChIKeyBVDDTRSYUWJSMY-XIFFEERXSA-N
XLogP9.85
TPSA105.07 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500760.76
LogP ≤ 59.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze (2S)-1-[[6-(difluoromethoxy)-2-[2-methyl-3-[2-methyl-3-[5-(pyrrolidin-1-ylmethyl)-6-(trifluoromethyl)-1,3-benzoxazol-2-yl]phenyl]phenyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-2-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-[[6-(difluoromethoxy)-2-[2-methyl-3-[2-methyl-3-[5-(pyrrolidin-1-ylmethyl)-6-(trifluoromethyl)-1,3-benzoxazol-2-yl]phenyl]phenyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S)-1-[[6-(difluoromethoxy)-2-[2-methyl-3-[2-methyl-3-[5-(pyrrolidin-1-ylmethyl)-6-(trifluoromethyl)-1,3-benzoxazol-2-yl]phenyl]phenyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-2-carboxylic acid (CID 155037797) is (2S)-1-[[6-(difluoromethoxy)-2-[2-methyl-3-[2-methyl-3-[5-(pyrrolidin-1-ylmethyl)-6-(trifluoromethyl)-1,3-benzoxazol-2-yl]phenyl]phenyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S)-1-[[6-(difluoromethoxy)-2-[2-methyl-3-[2-methyl-3-[5-(pyrrolidin-1-ylmethyl)-6-(trifluoromethyl)-1,3-benzoxazol-2-yl]phenyl]phenyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S)-1-[[6-(difluoromethoxy)-2-[2-methyl-3-[2-methyl-3-[5-(pyrrolidin-1-ylmethyl)-6-(trifluoromethyl)-1,3-benzoxazol-2-yl]phenyl]phenyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-2-carboxylic acid is Cc1c(-c2nc3cc(CN4CCC[C@H]4C(=O)O)c(OC(F)F)cc3o2)cccc1-c1cccc(-c2nc3cc(CN4CCCC4)c(C(F)(F)F)cc3o2)c1C.
What is the InChIKey of (2S)-1-[[6-(difluoromethoxy)-2-[2-methyl-3-[2-methyl-3-[5-(pyrrolidin-1-ylmethyl)-6-(trifluoromethyl)-1,3-benzoxazol-2-yl]phenyl]phenyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-2-carboxylic acid?
The InChIKey is BVDDTRSYUWJSMY-XIFFEERXSA-N. The full InChI is InChI=1S/C41H37F5N4O5/c1-22-26(8-5-10-28(22)37-47-31-16-24(20-49-13-3-4-14-49)30(41(44,45)46)18-35(31)53-37)27-9-6-11-29(23(27)2)38-48-32-17-25(21-50-15-7-12-33(50)39(51)52)34(55-40(42)43)19-36(32)54-38/h5-6,8-11,16-19,33,40H,3-4,7,12-15,20-21H2,1-2H3,(H,51,52)/t33-/m0/s1.
What are the key properties of (2S)-1-[[6-(difluoromethoxy)-2-[2-methyl-3-[2-methyl-3-[5-(pyrrolidin-1-ylmethyl)-6-(trifluoromethyl)-1,3-benzoxazol-2-yl]phenyl]phenyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-2-carboxylic acid?
(2S)-1-[[6-(difluoromethoxy)-2-[2-methyl-3-[2-methyl-3-[5-(pyrrolidin-1-ylmethyl)-6-(trifluoromethyl)-1,3-benzoxazol-2-yl]phenyl]phenyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-2-carboxylic acid has a molecular weight of 760.76 g/mol, XLogP of 9.85, 10 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-[2-methyl-3-[2-methyl-3-[5-(pyrrolidin-1-ylmethyl)-6-(trifluoromethyl)-1,3-benzoxazol-2-yl]phenyl]phenyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 155037797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).