2-[1-[[4-(2,5-difluorophenyl)-2-(3-hydroxyphenyl)-2,5-dihydropyrrole-1-carbonyl]-methylamino]ethyl]-4-methylpiperazine-1-carboxylic acid

C26H30F2N4O4 — CID 68896595

IUPAC2-[1-[[4-(2,5-difluorophenyl)-2-(3-hydroxyphenyl)-2,5-dihydropyrrole-1-carbonyl]-methylamino]ethyl]-4-methylpiperazine-1-carboxylic acid
SMILESCC(C1CN(C)CCN1C(=O)O)N(C)C(=O)N1CC(c2cc(F)ccc2F)=CC1c1cccc(O)c1
InChIInChI=1S/C26H30F2N4O4/c1-16(24-15-29(2)9-10-31(24)26(35)36)30(3)25(34)32-14-18(21-13-19(27)7-8-22(21)28)12-23(32)17-5-4-6-20(33)11-17/h4-8,11-13,16,23-24,33H,9-10,14-15H2,1-3H3,(H,35,36)
InChIKeyHZXOTHOXFYCHFH-UHFFFAOYSA-N
MW500.55 g/mol
LogP3.85
Rot. Bonds4

About 2-[1-[[4-(2,5-difluorophenyl)-2-(3-hydroxyphenyl)-2,5-dihydropyrrole-1-carbonyl]-methylamino]ethyl]-4-methylpiperazine-1-carboxylic acid

2-[1-[[4-(2,5-difluorophenyl)-2-(3-hydroxyphenyl)-2,5-dihydropyrrole-1-carbonyl]-methylamino]ethyl]-4-methylpiperazine-1-carboxylic acid (PubChem CID 68896595) has the molecular formula C26H30F2N4O4 and a molecular weight of 500.55 g/mol. Its IUPAC name is 2-[1-[[4-(2,5-difluorophenyl)-2-(3-hydroxyphenyl)-2,5-dihydropyrrole-1-carbonyl]-methylamino]ethyl]-4-methylpiperazine-1-carboxylic acid.

Molecular Properties

Compound Name2-[1-[[4-(2,5-difluorophenyl)-2-(3-hydroxyphenyl)-2,5-dihydropyrrole-1-carbonyl]-methylamino]ethyl]-4-methylpiperazine-1-carboxylic acid
PubChem CID68896595
Molecular FormulaC26H30F2N4O4
Molecular Weight500.55 g/mol
Exact Mass500.22
IUPAC Name2-[1-[[4-(2,5-difluorophenyl)-2-(3-hydroxyphenyl)-2,5-dihydropyrrole-1-carbonyl]-methylamino]ethyl]-4-methylpiperazine-1-carboxylic acid
SMILESCC(C1CN(C)CCN1C(=O)O)N(C)C(=O)N1CC(c2cc(F)ccc2F)=CC1c1cccc(O)c1
InChIInChI=1S/C26H30F2N4O4/c1-16(24-15-29(2)9-10-31(24)26(35)36)30(3)25(34)32-14-18(21-13-19(27)7-8-22(21)28)12-23(32)17-5-4-6-20(33)11-17/h4-8,11-13,16,23-24,33H,9-10,14-15H2,1-3H3,(H,35,36)
InChIKeyHZXOTHOXFYCHFH-UHFFFAOYSA-N
XLogP3.85
TPSA87.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.55
LogP ≤ 53.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-(2,5-difluorophenyl)-2-(3-hydroxyphenyl)-N-methyl-N-[(1-methyl-5-oxopyrrolidin-2-yl)methyl]-2,5-dihydropyrrole-1-carboxamide
CID 58641352
[(2S)-4-(2,5-difluorophenyl)-2-(3-hydroxyphenyl)-2,5-dihydropyrrol-1-yl]-piperidin-1-ylmethanone
CID 68898905
3-[4-(2,5-difluorophenyl)-1-methyl-2,5-dihydropyrrol-2-yl]phenol
CID 142843142
2-(3-aminophenyl)-4-(2,5-difluorophenyl)-N,N-dimethyl-2,5-dihydropyrrole-1-carboxamide
CID 10088803
4-(2,5-difluorophenyl)-2-(3-hydroxyphenyl)-N-methyl-N-[2-(1H-1,2,4-triazol-2-ium-2-yl)ethyl]-2,5-dihydropyrrole-1-carboxamide
CID 58641187
(1S)-1-cyclopropyl-2-[(2S)-4-(2,5-difluorophenyl)-2-(3-hydroxyphenyl)-2,5-dihydropyrrol-1-yl]ethane-1,2-diol
CID 68897179
(2R)-2-amino-1-[(2S)-4-(2,5-difluorophenyl)-2-phenyl-2,5-dihydropyrrol-1-yl]-3-methylbutan-1-one
CID 24901495
(2S)-4-(2,5-difluorophenyl)-N-(2-methylpropyl)-2-phenyl-2,5-dihydropyrrole-1-carboxamide
CID 160837602
(2S)-4-(2,5-difluorophenyl)-N-methyl-2-phenyl-2,5-dihydropyrrole-1-carboxamide;1-methylpiperidine;hydrate
CID 143008201
4-(2-chloro-5-fluorophenyl)-N,N-dimethyl-2-phenyl-2,5-dihydropyrrole-1-carboxamide
CID 59656617
4-(5-bromo-2-fluorophenyl)-N,N-dimethyl-2-phenyl-2,5-dihydropyrrole-1-carboxamide
CID 10318130
2-[(2S)-4-(2,5-difluorophenyl)-2-phenyl-2,5-dihydropyrrol-1-yl]-N-propan-2-ylacetamide
CID 58641402

Frequently Asked Questions

What is the IUPAC name of 2-[1-[[4-(2,5-difluorophenyl)-2-(3-hydroxyphenyl)-2,5-dihydropyrrole-1-carbonyl]-methylamino]ethyl]-4-methylpiperazine-1-carboxylic acid?
The IUPAC name of 2-[1-[[4-(2,5-difluorophenyl)-2-(3-hydroxyphenyl)-2,5-dihydropyrrole-1-carbonyl]-methylamino]ethyl]-4-methylpiperazine-1-carboxylic acid (CID 68896595) is 2-[1-[[4-(2,5-difluorophenyl)-2-(3-hydroxyphenyl)-2,5-dihydropyrrole-1-carbonyl]-methylamino]ethyl]-4-methylpiperazine-1-carboxylic acid.
What is the SMILES notation for 2-[1-[[4-(2,5-difluorophenyl)-2-(3-hydroxyphenyl)-2,5-dihydropyrrole-1-carbonyl]-methylamino]ethyl]-4-methylpiperazine-1-carboxylic acid?
The canonical SMILES for 2-[1-[[4-(2,5-difluorophenyl)-2-(3-hydroxyphenyl)-2,5-dihydropyrrole-1-carbonyl]-methylamino]ethyl]-4-methylpiperazine-1-carboxylic acid is CC(C1CN(C)CCN1C(=O)O)N(C)C(=O)N1CC(c2cc(F)ccc2F)=CC1c1cccc(O)c1.
What is the InChIKey of 2-[1-[[4-(2,5-difluorophenyl)-2-(3-hydroxyphenyl)-2,5-dihydropyrrole-1-carbonyl]-methylamino]ethyl]-4-methylpiperazine-1-carboxylic acid?
The InChIKey is HZXOTHOXFYCHFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30F2N4O4/c1-16(24-15-29(2)9-10-31(24)26(35)36)30(3)25(34)32-14-18(21-13-19(27)7-8-22(21)28)12-23(32)17-5-4-6-20(33)11-17/h4-8,11-13,16,23-24,33H,9-10,14-15H2,1-3H3,(H,35,36).
What are the key properties of 2-[1-[[4-(2,5-difluorophenyl)-2-(3-hydroxyphenyl)-2,5-dihydropyrrole-1-carbonyl]-methylamino]ethyl]-4-methylpiperazine-1-carboxylic acid?
2-[1-[[4-(2,5-difluorophenyl)-2-(3-hydroxyphenyl)-2,5-dihydropyrrole-1-carbonyl]-methylamino]ethyl]-4-methylpiperazine-1-carboxylic acid has a molecular weight of 500.55 g/mol, XLogP of 3.85, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[[4-(2,5-difluorophenyl)-2-(3-hydroxyphenyl)-2,5-dihydropyrrole-1-carbonyl]-methylamino]ethyl]-4-methylpiperazine-1-carboxylic acid is sourced from PubChem (CID 68896595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).