(2S)-1-[[6-(difluoromethoxy)-2-[2-methyl-3-[2-methyl-3-[6-(pyrrolidin-1-ylmethyl)-4-(trifluoromethyl)-1H-benzimidazol-2-yl]phenyl]phenyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-2-carboxylic acid

C41H38F5N5O4 — CID 155038575

IUPAC(2S)-1-[[6-(difluoromethoxy)-2-[2-methyl-3-[2-methyl-3-[6-(pyrrolidin-1-ylmethyl)-4-(trifluoromethyl)-1H-benzimidazol-2-yl]phenyl]phenyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-2-carboxylic acid
SMILESCc1c(-c2nc3c(C(F)(F)F)cc(CN4CCCC4)cc3[nH]2)cccc1-c1cccc(-c2nc3cc(CN4CCC[C@H]4C(=O)O)c(OC(F)F)cc3o2)c1C
InChIInChI=1S/C41H38F5N5O4/c1-22-26(8-5-10-28(22)37-47-32-17-24(20-50-13-3-4-14-50)16-30(36(32)49-37)41(44,45)46)27-9-6-11-29(23(27)2)38-48-31-18-25(21-51-15-7-12-33(51)39(52)53)34(55-40(42)43)19-35(31)54-38/h5-6,8-11,16-19,33,40H,3-4,7,12-15,20-21H2,1-2H3,(H,47,49)(H,52,53)/t33-/m0/s1
InChIKeyTZXYNQXTPGOCHY-XIFFEERXSA-N
MW759.78 g/mol
LogP9.59
Rot. Bonds10

About (2S)-1-[[6-(difluoromethoxy)-2-[2-methyl-3-[2-methyl-3-[6-(pyrrolidin-1-ylmethyl)-4-(trifluoromethyl)-1H-benzimidazol-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-[6-(pyrrolidin-1-ylmethyl)-4-(trifluoromethyl)-1H-benzimidazol-2-yl]phenyl]phenyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-2-carboxylic acid (PubChem CID 155038575) has the molecular formula C41H38F5N5O4 and a molecular weight of 759.78 g/mol. Its IUPAC name is (2S)-1-[[6-(difluoromethoxy)-2-[2-methyl-3-[2-methyl-3-[6-(pyrrolidin-1-ylmethyl)-4-(trifluoromethyl)-1H-benzimidazol-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-[6-(pyrrolidin-1-ylmethyl)-4-(trifluoromethyl)-1H-benzimidazol-2-yl]phenyl]phenyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-2-carboxylic acid
PubChem CID155038575
Molecular FormulaC41H38F5N5O4
Molecular Weight759.78 g/mol
Exact Mass759.28
IUPAC Name(2S)-1-[[6-(difluoromethoxy)-2-[2-methyl-3-[2-methyl-3-[6-(pyrrolidin-1-ylmethyl)-4-(trifluoromethyl)-1H-benzimidazol-2-yl]phenyl]phenyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-2-carboxylic acid
SMILESCc1c(-c2nc3c(C(F)(F)F)cc(CN4CCCC4)cc3[nH]2)cccc1-c1cccc(-c2nc3cc(CN4CCC[C@H]4C(=O)O)c(OC(F)F)cc3o2)c1C
InChIInChI=1S/C41H38F5N5O4/c1-22-26(8-5-10-28(22)37-47-32-17-24(20-50-13-3-4-14-50)16-30(36(32)49-37)41(44,45)46)27-9-6-11-29(23(27)2)38-48-31-18-25(21-51-15-7-12-33(51)39(52)53)34(55-40(42)43)19-35(31)54-38/h5-6,8-11,16-19,33,40H,3-4,7,12-15,20-21H2,1-2H3,(H,47,49)(H,52,53)/t33-/m0/s1
InChIKeyTZXYNQXTPGOCHY-XIFFEERXSA-N
XLogP9.59
TPSA107.72 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500759.78
LogP ≤ 59.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (2S)-1-[[6-(difluoromethoxy)-2-[2-methyl-3-[2-methyl-3-[6-(pyrrolidin-1-ylmethyl)-4-(trifluoromethyl)-1H-benzimidazol-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-[6-(pyrrolidin-1-ylmethyl)-4-(trifluoromethyl)-1H-benzimidazol-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-[6-(pyrrolidin-1-ylmethyl)-4-(trifluoromethyl)-1H-benzimidazol-2-yl]phenyl]phenyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-2-carboxylic acid (CID 155038575) is (2S)-1-[[6-(difluoromethoxy)-2-[2-methyl-3-[2-methyl-3-[6-(pyrrolidin-1-ylmethyl)-4-(trifluoromethyl)-1H-benzimidazol-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-[6-(pyrrolidin-1-ylmethyl)-4-(trifluoromethyl)-1H-benzimidazol-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-[6-(pyrrolidin-1-ylmethyl)-4-(trifluoromethyl)-1H-benzimidazol-2-yl]phenyl]phenyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-2-carboxylic acid is Cc1c(-c2nc3c(C(F)(F)F)cc(CN4CCCC4)cc3[nH]2)cccc1-c1cccc(-c2nc3cc(CN4CCC[C@H]4C(=O)O)c(OC(F)F)cc3o2)c1C.
What is the InChIKey of (2S)-1-[[6-(difluoromethoxy)-2-[2-methyl-3-[2-methyl-3-[6-(pyrrolidin-1-ylmethyl)-4-(trifluoromethyl)-1H-benzimidazol-2-yl]phenyl]phenyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-2-carboxylic acid?
The InChIKey is TZXYNQXTPGOCHY-XIFFEERXSA-N. The full InChI is InChI=1S/C41H38F5N5O4/c1-22-26(8-5-10-28(22)37-47-32-17-24(20-50-13-3-4-14-50)16-30(36(32)49-37)41(44,45)46)27-9-6-11-29(23(27)2)38-48-31-18-25(21-51-15-7-12-33(51)39(52)53)34(55-40(42)43)19-35(31)54-38/h5-6,8-11,16-19,33,40H,3-4,7,12-15,20-21H2,1-2H3,(H,47,49)(H,52,53)/t33-/m0/s1.
What are the key properties of (2S)-1-[[6-(difluoromethoxy)-2-[2-methyl-3-[2-methyl-3-[6-(pyrrolidin-1-ylmethyl)-4-(trifluoromethyl)-1H-benzimidazol-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-[6-(pyrrolidin-1-ylmethyl)-4-(trifluoromethyl)-1H-benzimidazol-2-yl]phenyl]phenyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-2-carboxylic acid has a molecular weight of 759.78 g/mol, XLogP of 9.59, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[[6-(difluoromethoxy)-2-[2-methyl-3-[2-methyl-3-[6-(pyrrolidin-1-ylmethyl)-4-(trifluoromethyl)-1H-benzimidazol-2-yl]phenyl]phenyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 155038575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).