2-[3-[[1-[(2S)-butan-2-yl]-5-(2-phenoxyethyl)pyrrole-2-carbonyl]amino]-4-(trifluoromethyl)phenyl]acetic acid

C26H27F3N2O4 — CID 164549717

IUPAC2-[3-[[1-[(2S)-butan-2-yl]-5-(2-phenoxyethyl)pyrrole-2-carbonyl]amino]-4-(trifluoromethyl)phenyl]acetic acid
SMILESCC[C@H](C)n1c(CCOc2ccccc2)ccc1C(=O)Nc1cc(CC(=O)O)ccc1C(F)(F)F
InChIInChI=1S/C26H27F3N2O4/c1-3-17(2)31-19(13-14-35-20-7-5-4-6-8-20)10-12-23(31)25(34)30-22-15-18(16-24(32)33)9-11-21(22)26(27,28)29/h4-12,15,17H,3,13-14,16H2,1-2H3,(H,30,34)(H,32,33)/t17-/m0/s1
InChIKeyVYYVKGDBVUURJG-KRWDZBQOSA-N
MW488.51 g/mol
LogP5.98
Rot. Bonds10

About 2-[3-[[1-[(2S)-butan-2-yl]-5-(2-phenoxyethyl)pyrrole-2-carbonyl]amino]-4-(trifluoromethyl)phenyl]acetic acid

2-[3-[[1-[(2S)-butan-2-yl]-5-(2-phenoxyethyl)pyrrole-2-carbonyl]amino]-4-(trifluoromethyl)phenyl]acetic acid (PubChem CID 164549717) has the molecular formula C26H27F3N2O4 and a molecular weight of 488.51 g/mol. Its IUPAC name is 2-[3-[[1-[(2S)-butan-2-yl]-5-(2-phenoxyethyl)pyrrole-2-carbonyl]amino]-4-(trifluoromethyl)phenyl]acetic acid.

Molecular Properties

Compound Name2-[3-[[1-[(2S)-butan-2-yl]-5-(2-phenoxyethyl)pyrrole-2-carbonyl]amino]-4-(trifluoromethyl)phenyl]acetic acid
PubChem CID164549717
Molecular FormulaC26H27F3N2O4
Molecular Weight488.51 g/mol
Exact Mass488.19
IUPAC Name2-[3-[[1-[(2S)-butan-2-yl]-5-(2-phenoxyethyl)pyrrole-2-carbonyl]amino]-4-(trifluoromethyl)phenyl]acetic acid
SMILESCC[C@H](C)n1c(CCOc2ccccc2)ccc1C(=O)Nc1cc(CC(=O)O)ccc1C(F)(F)F
InChIInChI=1S/C26H27F3N2O4/c1-3-17(2)31-19(13-14-35-20-7-5-4-6-8-20)10-12-23(31)25(34)30-22-15-18(16-24(32)33)9-11-21(22)26(27,28)29/h4-12,15,17H,3,13-14,16H2,1-2H3,(H,30,34)(H,32,33)/t17-/m0/s1
InChIKeyVYYVKGDBVUURJG-KRWDZBQOSA-N
XLogP5.98
TPSA80.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.51
LogP ≤ 55.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 2-[3-[[1-[(2S)-butan-2-yl]-5-(2-phenoxyethyl)pyrrole-2-carbonyl]amino]-4-(trifluoromethyl)phenyl]acetic acid with MolForge

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Related Compounds

2-[3-[[1-[(2S)-butan-2-yl]-5-[2-(3-chloro-5-cyanophenoxy)ethyl]pyrrole-2-carbonyl]amino]-4-(trifluoromethyl)phenyl]acetic acid
CID 164549926
2-[3-[[1-[(1S)-1-cyclopropylethyl]-5-(3-phenylpropyl)pyrrole-2-carbonyl]amino]-4-(trifluoromethyl)phenyl]acetic acid
CID 164549825
2-[3-[[1-propan-2-yl-5-[3-[3-(trifluoromethyl)phenyl]propyl]pyrrole-2-carbonyl]amino]-4-(trifluoromethyl)phenyl]acetic acid
CID 164549938
N-[5-(2-amino-2-oxoethyl)-2-(trifluoromethyl)phenyl]-5-(3-phenylpropyl)-1-propan-2-ylpyrrole-2-carboxamide
CID 164549853
2-[3-[[1-propan-2-yl-5-[3-[5-(trifluoromethyl)imidazol-1-yl]propyl]pyrrole-2-carbonyl]amino]-4-(trifluoromethyl)phenyl]acetic acid
CID 164549870
2-[3-[[5-[3-(4-fluoropyrazol-1-yl)propyl]-1-propan-2-ylpyrrole-2-carbonyl]amino]-4-(trifluoromethyl)phenyl]acetic acid
CID 164549778
N-[5-[(2Z)-2-hydrazinyl-2-hydrazinylideneethyl]-2-(trifluoromethyl)phenyl]-5-(3-phenylpropyl)-1-propan-2-ylpyrrole-2-carboxamide
CID 167133187
3-[3-[[2,6-dimethyl-4-(2-phenylethoxy)benzoyl]amino]-4-(trifluoromethyl)phenyl]-2-methylpropanoic acid
CID 155451518
2-[3-phenoxy-4-(trifluoromethyl)phenyl]acetic acid
CID 163778981
2-[3-methoxy-4-[[2-(trifluoromethyl)phenyl]carbamoylamino]phenyl]acetic acid
CID 23512067
2-[4-hydroxy-3-[(2-phenoxyacetyl)amino]phenyl]acetic acid
CID 108741660
2-[5-[[5-[2-[(2-aminophenyl)methylideneamino]ethyl]-1-propan-2-ylpyrrole-2-carbonyl]amino]-2-[(3R)-3-hydroxypyrrolidin-1-yl]-4-(trifluoromethyl)phenyl]acetic acid
CID 167133197

Frequently Asked Questions

What is the IUPAC name of 2-[3-[[1-[(2S)-butan-2-yl]-5-(2-phenoxyethyl)pyrrole-2-carbonyl]amino]-4-(trifluoromethyl)phenyl]acetic acid?
The IUPAC name of 2-[3-[[1-[(2S)-butan-2-yl]-5-(2-phenoxyethyl)pyrrole-2-carbonyl]amino]-4-(trifluoromethyl)phenyl]acetic acid (CID 164549717) is 2-[3-[[1-[(2S)-butan-2-yl]-5-(2-phenoxyethyl)pyrrole-2-carbonyl]amino]-4-(trifluoromethyl)phenyl]acetic acid.
What is the SMILES notation for 2-[3-[[1-[(2S)-butan-2-yl]-5-(2-phenoxyethyl)pyrrole-2-carbonyl]amino]-4-(trifluoromethyl)phenyl]acetic acid?
The canonical SMILES for 2-[3-[[1-[(2S)-butan-2-yl]-5-(2-phenoxyethyl)pyrrole-2-carbonyl]amino]-4-(trifluoromethyl)phenyl]acetic acid is CC[C@H](C)n1c(CCOc2ccccc2)ccc1C(=O)Nc1cc(CC(=O)O)ccc1C(F)(F)F.
What is the InChIKey of 2-[3-[[1-[(2S)-butan-2-yl]-5-(2-phenoxyethyl)pyrrole-2-carbonyl]amino]-4-(trifluoromethyl)phenyl]acetic acid?
The InChIKey is VYYVKGDBVUURJG-KRWDZBQOSA-N. The full InChI is InChI=1S/C26H27F3N2O4/c1-3-17(2)31-19(13-14-35-20-7-5-4-6-8-20)10-12-23(31)25(34)30-22-15-18(16-24(32)33)9-11-21(22)26(27,28)29/h4-12,15,17H,3,13-14,16H2,1-2H3,(H,30,34)(H,32,33)/t17-/m0/s1.
What are the key properties of 2-[3-[[1-[(2S)-butan-2-yl]-5-(2-phenoxyethyl)pyrrole-2-carbonyl]amino]-4-(trifluoromethyl)phenyl]acetic acid?
2-[3-[[1-[(2S)-butan-2-yl]-5-(2-phenoxyethyl)pyrrole-2-carbonyl]amino]-4-(trifluoromethyl)phenyl]acetic acid has a molecular weight of 488.51 g/mol, XLogP of 5.98, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[[1-[(2S)-butan-2-yl]-5-(2-phenoxyethyl)pyrrole-2-carbonyl]amino]-4-(trifluoromethyl)phenyl]acetic acid is sourced from PubChem (CID 164549717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).