2-[4-[[4-[[3-[2-(2-carbamoyl-3-methylimidazol-4-yl)ethynyl]-4-methylbenzoyl]amino]-2-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]acetic acid

C29H29F3N6O4 — CID 54582384

IUPAC2-[4-[[4-[[3-[2-(2-carbamoyl-3-methylimidazol-4-yl)ethynyl]-4-methylbenzoyl]amino]-2-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]acetic acid
SMILESCc1ccc(C(=O)Nc2ccc(CN3CCN(CC(=O)O)CC3)c(C(F)(F)F)c2)cc1C#Cc1cnc(C(N)=O)n1C
InChIInChI=1S/C29H29F3N6O4/c1-18-3-4-20(13-19(18)6-8-23-15-34-27(26(33)41)36(23)2)28(42)35-22-7-5-21(24(14-22)29(30,31)32)16-37-9-11-38(12-10-37)17-25(39)40/h3-5,7,13-15H,9-12,16-17H2,1-2H3,(H2,33,41)(H,35,42)(H,39,40)
InChIKeyPOEOLGFWKCXXLD-UHFFFAOYSA-N
MW582.58 g/mol
LogP2.70
Rot. Bonds7

About 2-[4-[[4-[[3-[2-(2-carbamoyl-3-methylimidazol-4-yl)ethynyl]-4-methylbenzoyl]amino]-2-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]acetic acid

2-[4-[[4-[[3-[2-(2-carbamoyl-3-methylimidazol-4-yl)ethynyl]-4-methylbenzoyl]amino]-2-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]acetic acid (PubChem CID 54582384) has the molecular formula C29H29F3N6O4 and a molecular weight of 582.58 g/mol. Its IUPAC name is 2-[4-[[4-[[3-[2-(2-carbamoyl-3-methylimidazol-4-yl)ethynyl]-4-methylbenzoyl]amino]-2-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]acetic acid.

Molecular Properties

Compound Name2-[4-[[4-[[3-[2-(2-carbamoyl-3-methylimidazol-4-yl)ethynyl]-4-methylbenzoyl]amino]-2-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]acetic acid
PubChem CID54582384
Molecular FormulaC29H29F3N6O4
Molecular Weight582.58 g/mol
Exact Mass582.22
IUPAC Name2-[4-[[4-[[3-[2-(2-carbamoyl-3-methylimidazol-4-yl)ethynyl]-4-methylbenzoyl]amino]-2-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]acetic acid
SMILESCc1ccc(C(=O)Nc2ccc(CN3CCN(CC(=O)O)CC3)c(C(F)(F)F)c2)cc1C#Cc1cnc(C(N)=O)n1C
InChIInChI=1S/C29H29F3N6O4/c1-18-3-4-20(13-19(18)6-8-23-15-34-27(26(33)41)36(23)2)28(42)35-22-7-5-21(24(14-22)29(30,31)32)16-37-9-11-38(12-10-37)17-25(39)40/h3-5,7,13-15H,9-12,16-17H2,1-2H3,(H2,33,41)(H,35,42)(H,39,40)
InChIKeyPOEOLGFWKCXXLD-UHFFFAOYSA-N
XLogP2.70
TPSA133.79 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500582.58
LogP ≤ 52.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 2-[4-[[4-[[3-[2-(2-carbamoyl-3-methylimidazol-4-yl)ethynyl]-4-methylbenzoyl]amino]-2-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]acetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[[4-[[3-[2-(2-carbamoyl-3-methylimidazol-4-yl)ethynyl]-4-methylbenzoyl]amino]-2-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]acetic acid?
The IUPAC name of 2-[4-[[4-[[3-[2-(2-carbamoyl-3-methylimidazol-4-yl)ethynyl]-4-methylbenzoyl]amino]-2-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]acetic acid (CID 54582384) is 2-[4-[[4-[[3-[2-(2-carbamoyl-3-methylimidazol-4-yl)ethynyl]-4-methylbenzoyl]amino]-2-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]acetic acid.
What is the SMILES notation for 2-[4-[[4-[[3-[2-(2-carbamoyl-3-methylimidazol-4-yl)ethynyl]-4-methylbenzoyl]amino]-2-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]acetic acid?
The canonical SMILES for 2-[4-[[4-[[3-[2-(2-carbamoyl-3-methylimidazol-4-yl)ethynyl]-4-methylbenzoyl]amino]-2-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]acetic acid is Cc1ccc(C(=O)Nc2ccc(CN3CCN(CC(=O)O)CC3)c(C(F)(F)F)c2)cc1C#Cc1cnc(C(N)=O)n1C.
What is the InChIKey of 2-[4-[[4-[[3-[2-(2-carbamoyl-3-methylimidazol-4-yl)ethynyl]-4-methylbenzoyl]amino]-2-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]acetic acid?
The InChIKey is POEOLGFWKCXXLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29F3N6O4/c1-18-3-4-20(13-19(18)6-8-23-15-34-27(26(33)41)36(23)2)28(42)35-22-7-5-21(24(14-22)29(30,31)32)16-37-9-11-38(12-10-37)17-25(39)40/h3-5,7,13-15H,9-12,16-17H2,1-2H3,(H2,33,41)(H,35,42)(H,39,40).
What are the key properties of 2-[4-[[4-[[3-[2-(2-carbamoyl-3-methylimidazol-4-yl)ethynyl]-4-methylbenzoyl]amino]-2-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]acetic acid?
2-[4-[[4-[[3-[2-(2-carbamoyl-3-methylimidazol-4-yl)ethynyl]-4-methylbenzoyl]amino]-2-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]acetic acid has a molecular weight of 582.58 g/mol, XLogP of 2.70, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[4-[[3-[2-(2-carbamoyl-3-methylimidazol-4-yl)ethynyl]-4-methylbenzoyl]amino]-2-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]acetic acid is sourced from PubChem (CID 54582384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).