1-(3-cyanophenyl)-5-ethyl-N-[3-[hydroxy(phenyl)methyl]phenyl]-4-(trifluoromethyl)pyrrole-2-carboxamide

C28H22F3N3O2 — CID 123225512

IUPAC1-(3-cyanophenyl)-5-ethyl-N-[3-[hydroxy(phenyl)methyl]phenyl]-4-(trifluoromethyl)pyrrole-2-carboxamide
SMILESCCc1c(C(F)(F)F)cc(C(=O)Nc2cccc(C(O)c3ccccc3)c2)n1-c1cccc(C#N)c1
InChIInChI=1S/C28H22F3N3O2/c1-2-24-23(28(29,30)31)16-25(34(24)22-13-6-8-18(14-22)17-32)27(36)33-21-12-7-11-20(15-21)26(35)19-9-4-3-5-10-19/h3-16,26,35H,2H2,1H3,(H,33,36)
InChIKeyDSHOKPUKLVAGFB-UHFFFAOYSA-N
MW489.50 g/mol
LogP6.26
Rot. Bonds6

About 1-(3-cyanophenyl)-5-ethyl-N-[3-[hydroxy(phenyl)methyl]phenyl]-4-(trifluoromethyl)pyrrole-2-carboxamide

1-(3-cyanophenyl)-5-ethyl-N-[3-[hydroxy(phenyl)methyl]phenyl]-4-(trifluoromethyl)pyrrole-2-carboxamide (PubChem CID 123225512) has the molecular formula C28H22F3N3O2 and a molecular weight of 489.50 g/mol. Its IUPAC name is 1-(3-cyanophenyl)-5-ethyl-N-[3-[hydroxy(phenyl)methyl]phenyl]-4-(trifluoromethyl)pyrrole-2-carboxamide.

Molecular Properties

Compound Name1-(3-cyanophenyl)-5-ethyl-N-[3-[hydroxy(phenyl)methyl]phenyl]-4-(trifluoromethyl)pyrrole-2-carboxamide
PubChem CID123225512
Molecular FormulaC28H22F3N3O2
Molecular Weight489.50 g/mol
Exact Mass489.17
IUPAC Name1-(3-cyanophenyl)-5-ethyl-N-[3-[hydroxy(phenyl)methyl]phenyl]-4-(trifluoromethyl)pyrrole-2-carboxamide
SMILESCCc1c(C(F)(F)F)cc(C(=O)Nc2cccc(C(O)c3ccccc3)c2)n1-c1cccc(C#N)c1
InChIInChI=1S/C28H22F3N3O2/c1-2-24-23(28(29,30)31)16-25(34(24)22-13-6-8-18(14-22)17-32)27(36)33-21-12-7-11-20(15-21)26(35)19-9-4-3-5-10-19/h3-16,26,35H,2H2,1H3,(H,33,36)
InChIKeyDSHOKPUKLVAGFB-UHFFFAOYSA-N
XLogP6.26
TPSA78.05 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.50
LogP ≤ 56.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[3-[hydroxy(phenyl)methyl]phenyl]-1H-indole-2-carboxamide
CID 127047187
N-[3-(1-hydroxyethyl)phenyl]-1H-indole-2-carboxamide
CID 127047185
3-(3-{(1E)-2-cyano-2-[N-(4-fluorophenyl)carbamoyl]vinyl}-2,5-dimethylpyrrolyl) benzoic acid
CID 1351898
3-[[5-[(E,3R,5S)-6-carboxy-3,5-dihydroxyhex-1-enyl]-4-(4-fluorophenyl)-3-phenyl-1-propan-2-ylpyrrole-2-carbonyl]amino]benzoic acid
CID 11296358
3-[[5-[(3R,5R)-6-carboxy-3,5-dihydroxyhexyl]-4-(4-fluorophenyl)-3-phenyl-1-propan-2-ylpyrrole-2-carbonyl]amino]benzoic acid
CID 11296377
5-fluoro-N-[3-(hydroxymethyl)phenyl]-1H-indole-2-carboxamide
CID 21014412
5-fluoro-N-[3-(hydroxymethyl)phenyl]-3-phenyl-1H-indole-2-carboxamide
CID 21014413
(E,3R,5S)-7-[5-[(3-cyanophenyl)carbamoyl]-3-(4-fluorophenyl)-4-phenyl-1-propan-2-ylpyrrol-2-yl]-3,5-dihydroxyhept-6-enoate
CID 60021482
3-[[5-[(3R,5R)-6-carboxylato-3,5-dihydroxyhexyl]-3,4-bis(4-fluorophenyl)-1-propan-2-ylpyrrole-2-carbonyl]amino]benzoate
CID 60021586
3-[[5-[(3R,5R)-6-carboxy-3,5-dihydroxyhexyl]-3,4-bis(4-fluorophenyl)-1-propan-2-ylpyrrole-2-carbonyl]amino]benzoic acid
CID 60021587
3-[[5-[(E)-6-carboxy-3,5-dihydroxyhex-1-enyl]-4-(4-fluorophenyl)-3-phenyl-1-propan-2-ylpyrrole-2-carbonyl]amino]benzoic acid
CID 69799502
3-[[5-(6-Carboxy-3,5-dihydroxyhex-1-enyl)-4-(4-fluorophenyl)-3-phenyl-1-propan-2-ylpyrrole-2-carbonyl]amino]benzoic acid
CID 69799505

Frequently Asked Questions

What is the IUPAC name of 1-(3-cyanophenyl)-5-ethyl-N-[3-[hydroxy(phenyl)methyl]phenyl]-4-(trifluoromethyl)pyrrole-2-carboxamide?
The IUPAC name of 1-(3-cyanophenyl)-5-ethyl-N-[3-[hydroxy(phenyl)methyl]phenyl]-4-(trifluoromethyl)pyrrole-2-carboxamide (CID 123225512) is 1-(3-cyanophenyl)-5-ethyl-N-[3-[hydroxy(phenyl)methyl]phenyl]-4-(trifluoromethyl)pyrrole-2-carboxamide.
What is the SMILES notation for 1-(3-cyanophenyl)-5-ethyl-N-[3-[hydroxy(phenyl)methyl]phenyl]-4-(trifluoromethyl)pyrrole-2-carboxamide?
The canonical SMILES for 1-(3-cyanophenyl)-5-ethyl-N-[3-[hydroxy(phenyl)methyl]phenyl]-4-(trifluoromethyl)pyrrole-2-carboxamide is CCc1c(C(F)(F)F)cc(C(=O)Nc2cccc(C(O)c3ccccc3)c2)n1-c1cccc(C#N)c1.
What is the InChIKey of 1-(3-cyanophenyl)-5-ethyl-N-[3-[hydroxy(phenyl)methyl]phenyl]-4-(trifluoromethyl)pyrrole-2-carboxamide?
The InChIKey is DSHOKPUKLVAGFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22F3N3O2/c1-2-24-23(28(29,30)31)16-25(34(24)22-13-6-8-18(14-22)17-32)27(36)33-21-12-7-11-20(15-21)26(35)19-9-4-3-5-10-19/h3-16,26,35H,2H2,1H3,(H,33,36).
What are the key properties of 1-(3-cyanophenyl)-5-ethyl-N-[3-[hydroxy(phenyl)methyl]phenyl]-4-(trifluoromethyl)pyrrole-2-carboxamide?
1-(3-cyanophenyl)-5-ethyl-N-[3-[hydroxy(phenyl)methyl]phenyl]-4-(trifluoromethyl)pyrrole-2-carboxamide has a molecular weight of 489.50 g/mol, XLogP of 6.26, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-cyanophenyl)-5-ethyl-N-[3-[hydroxy(phenyl)methyl]phenyl]-4-(trifluoromethyl)pyrrole-2-carboxamide is sourced from PubChem (CID 123225512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).