[4-[2-[[4-(4-fluorophenoxy)phenyl]methylcarbamoyl]pyrrol-1-yl]-3-(trifluoromethyl)phenyl]methylcarbamic acid

C27H21F4N3O4 — CID 69086319

IUPAC[4-[2-[[4-(4-fluorophenoxy)phenyl]methylcarbamoyl]pyrrol-1-yl]-3-(trifluoromethyl)phenyl]methylcarbamic acid
SMILESO=C(O)NCc1ccc(-n2cccc2C(=O)NCc2ccc(Oc3ccc(F)cc3)cc2)c(C(F)(F)F)c1
InChIInChI=1S/C27H21F4N3O4/c28-19-6-10-21(11-7-19)38-20-8-3-17(4-9-20)15-32-25(35)24-2-1-13-34(24)23-12-5-18(16-33-26(36)37)14-22(23)27(29,30)31/h1-14,33H,15-16H2,(H,32,35)(H,36,37)
InChIKeyIKIZDIVGTLMLFN-UHFFFAOYSA-N
MW527.47 g/mol
LogP6.13
Rot. Bonds8

About [4-[2-[[4-(4-fluorophenoxy)phenyl]methylcarbamoyl]pyrrol-1-yl]-3-(trifluoromethyl)phenyl]methylcarbamic acid

[4-[2-[[4-(4-fluorophenoxy)phenyl]methylcarbamoyl]pyrrol-1-yl]-3-(trifluoromethyl)phenyl]methylcarbamic acid (PubChem CID 69086319) has the molecular formula C27H21F4N3O4 and a molecular weight of 527.47 g/mol. Its IUPAC name is [4-[2-[[4-(4-fluorophenoxy)phenyl]methylcarbamoyl]pyrrol-1-yl]-3-(trifluoromethyl)phenyl]methylcarbamic acid.

Molecular Properties

Compound Name[4-[2-[[4-(4-fluorophenoxy)phenyl]methylcarbamoyl]pyrrol-1-yl]-3-(trifluoromethyl)phenyl]methylcarbamic acid
PubChem CID69086319
Molecular FormulaC27H21F4N3O4
Molecular Weight527.47 g/mol
Exact Mass527.15
IUPAC Name[4-[2-[[4-(4-fluorophenoxy)phenyl]methylcarbamoyl]pyrrol-1-yl]-3-(trifluoromethyl)phenyl]methylcarbamic acid
SMILESO=C(O)NCc1ccc(-n2cccc2C(=O)NCc2ccc(Oc3ccc(F)cc3)cc2)c(C(F)(F)F)c1
InChIInChI=1S/C27H21F4N3O4/c28-19-6-10-21(11-7-19)38-20-8-3-17(4-9-20)15-32-25(35)24-2-1-13-34(24)23-12-5-18(16-33-26(36)37)14-22(23)27(29,30)31/h1-14,33H,15-16H2,(H,32,35)(H,36,37)
InChIKeyIKIZDIVGTLMLFN-UHFFFAOYSA-N
XLogP6.13
TPSA92.59 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.47
LogP ≤ 56.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze [4-[2-[[4-(4-fluorophenoxy)phenyl]methylcarbamoyl]pyrrol-1-yl]-3-(trifluoromethyl)phenyl]methylcarbamic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [4-[2-[[4-(4-fluorophenoxy)phenyl]methylcarbamoyl]pyrrol-1-yl]-3-(trifluoromethyl)phenyl]methylcarbamic acid?
The IUPAC name of [4-[2-[[4-(4-fluorophenoxy)phenyl]methylcarbamoyl]pyrrol-1-yl]-3-(trifluoromethyl)phenyl]methylcarbamic acid (CID 69086319) is [4-[2-[[4-(4-fluorophenoxy)phenyl]methylcarbamoyl]pyrrol-1-yl]-3-(trifluoromethyl)phenyl]methylcarbamic acid.
What is the SMILES notation for [4-[2-[[4-(4-fluorophenoxy)phenyl]methylcarbamoyl]pyrrol-1-yl]-3-(trifluoromethyl)phenyl]methylcarbamic acid?
The canonical SMILES for [4-[2-[[4-(4-fluorophenoxy)phenyl]methylcarbamoyl]pyrrol-1-yl]-3-(trifluoromethyl)phenyl]methylcarbamic acid is O=C(O)NCc1ccc(-n2cccc2C(=O)NCc2ccc(Oc3ccc(F)cc3)cc2)c(C(F)(F)F)c1.
What is the InChIKey of [4-[2-[[4-(4-fluorophenoxy)phenyl]methylcarbamoyl]pyrrol-1-yl]-3-(trifluoromethyl)phenyl]methylcarbamic acid?
The InChIKey is IKIZDIVGTLMLFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21F4N3O4/c28-19-6-10-21(11-7-19)38-20-8-3-17(4-9-20)15-32-25(35)24-2-1-13-34(24)23-12-5-18(16-33-26(36)37)14-22(23)27(29,30)31/h1-14,33H,15-16H2,(H,32,35)(H,36,37).
What are the key properties of [4-[2-[[4-(4-fluorophenoxy)phenyl]methylcarbamoyl]pyrrol-1-yl]-3-(trifluoromethyl)phenyl]methylcarbamic acid?
[4-[2-[[4-(4-fluorophenoxy)phenyl]methylcarbamoyl]pyrrol-1-yl]-3-(trifluoromethyl)phenyl]methylcarbamic acid has a molecular weight of 527.47 g/mol, XLogP of 6.13, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-[[4-(4-fluorophenoxy)phenyl]methylcarbamoyl]pyrrol-1-yl]-3-(trifluoromethyl)phenyl]methylcarbamic acid is sourced from PubChem (CID 69086319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).