(3S)-5-[5-[6-(3-chlorophenyl)hexyl]-4-methyl-2-(trifluoromethyl)furo[3,2-b]pyrrol-6-yl]-3-methyl-5-oxopentanoic acid

C26H29ClF3NO4 — CID 168947574

IUPAC(3S)-5-[5-[6-(3-chlorophenyl)hexyl]-4-methyl-2-(trifluoromethyl)furo[3,2-b]pyrrol-6-yl]-3-methyl-5-oxopentanoic acid
SMILESC[C@H](CC(=O)O)CC(=O)c1c(CCCCCCc2cccc(Cl)c2)n(C)c2cc(C(F)(F)F)oc12
InChIInChI=1S/C26H29ClF3NO4/c1-16(13-23(33)34)12-21(32)24-19(31(2)20-15-22(26(28,29)30)35-25(20)24)11-6-4-3-5-8-17-9-7-10-18(27)14-17/h7,9-10,14-16H,3-6,8,11-13H2,1-2H3,(H,33,34)/t16-/m0/s1
InChIKeyRUQWRUVIZXSDHH-INIZCTEOSA-N
MW511.97 g/mol
LogP7.47
Rot. Bonds12

About (3S)-5-[5-[6-(3-chlorophenyl)hexyl]-4-methyl-2-(trifluoromethyl)furo[3,2-b]pyrrol-6-yl]-3-methyl-5-oxopentanoic acid

(3S)-5-[5-[6-(3-chlorophenyl)hexyl]-4-methyl-2-(trifluoromethyl)furo[3,2-b]pyrrol-6-yl]-3-methyl-5-oxopentanoic acid (PubChem CID 168947574) has the molecular formula C26H29ClF3NO4 and a molecular weight of 511.97 g/mol. Its IUPAC name is (3S)-5-[5-[6-(3-chlorophenyl)hexyl]-4-methyl-2-(trifluoromethyl)furo[3,2-b]pyrrol-6-yl]-3-methyl-5-oxopentanoic acid.

Molecular Properties

Compound Name(3S)-5-[5-[6-(3-chlorophenyl)hexyl]-4-methyl-2-(trifluoromethyl)furo[3,2-b]pyrrol-6-yl]-3-methyl-5-oxopentanoic acid
PubChem CID168947574
Molecular FormulaC26H29ClF3NO4
Molecular Weight511.97 g/mol
Exact Mass511.17
IUPAC Name(3S)-5-[5-[6-(3-chlorophenyl)hexyl]-4-methyl-2-(trifluoromethyl)furo[3,2-b]pyrrol-6-yl]-3-methyl-5-oxopentanoic acid
SMILESC[C@H](CC(=O)O)CC(=O)c1c(CCCCCCc2cccc(Cl)c2)n(C)c2cc(C(F)(F)F)oc12
InChIInChI=1S/C26H29ClF3NO4/c1-16(13-23(33)34)12-21(32)24-19(31(2)20-15-22(26(28,29)30)35-25(20)24)11-6-4-3-5-8-17-9-7-10-18(27)14-17/h7,9-10,14-16H,3-6,8,11-13H2,1-2H3,(H,33,34)/t16-/m0/s1
InChIKeyRUQWRUVIZXSDHH-INIZCTEOSA-N
XLogP7.47
TPSA72.44 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.97
LogP ≤ 57.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(3S)-5-[5-chloro-2-[6-(3-chlorophenyl)hexyl]-1-methylindol-3-yl]-3-methyl-5-oxopentanoic acid
CID 122588231
(3S)-5-[5-chloro-2-[6-(3-chlorophenyl)hexyl]-1-methylpyrrolo[2,3-b]pyridin-3-yl]-3-methyl-5-oxopentanoic acid;ethane
CID 168947504
(3S)-5-[5-chloro-2-[6-(3-chlorophenyl)-6-hydroxyhexyl]-1-methylindol-3-yl]-3-methyl-5-oxopentanoic acid
CID 168947336
(3R)-5-[5-chloro-2-[6-(2-fluorophenyl)hexyl]-1-methylindol-3-yl]-3-methyl-5-oxopentanoic acid
CID 122600359
5-[5-chloro-2-[6-(2-fluorophenyl)hexyl]-1-methylindol-3-yl]-3-methyl-5-oxopentanoic acid
CID 122588266
(3S)-5-[5-chloro-1-methyl-2-(10,10,10-trifluorodec-7-ynyl)indol-3-yl]-3-methyl-5-oxopentanoic acid
CID 168947343
(3S)-5-[3-[6-(3-chlorophenyl)hexyl]pyrazin-2-yl]-3-methyl-5-oxopentanoic acid
CID 168947581
(3S)-6,13-bis(3-chlorophenyl)-8,8-difluoro-3-methyl-5-oxotridec-6-enoic acid
CID 168947432
5-[5-chloro-1-methyl-2-[(E)-6-phenylhex-5-enyl]indol-3-yl]-3-methyl-5-oxopentanoic acid
CID 122588221
(3S)-5-[5-chloro-1-methyl-2-[(E)-6-phenylhex-5-enyl]indol-3-yl]-3-methyl-5-oxopentanoic acid
CID 122600327
5-[2-[6-(3-chlorophenyl)hexyl]-5-cyano-1-[2-(dimethylamino)ethyl]pyrrolo[2,3-b]pyridin-3-yl]-3-methyl-5-oxopentanoic acid
CID 168947204
5-[5-chloro-1-methyl-2-[8-(oxetan-3-yl)oct-7-ynyl]indol-3-yl]-3-methyl-5-oxopentanoic acid
CID 168947360

Frequently Asked Questions

What is the IUPAC name of (3S)-5-[5-[6-(3-chlorophenyl)hexyl]-4-methyl-2-(trifluoromethyl)furo[3,2-b]pyrrol-6-yl]-3-methyl-5-oxopentanoic acid?
The IUPAC name of (3S)-5-[5-[6-(3-chlorophenyl)hexyl]-4-methyl-2-(trifluoromethyl)furo[3,2-b]pyrrol-6-yl]-3-methyl-5-oxopentanoic acid (CID 168947574) is (3S)-5-[5-[6-(3-chlorophenyl)hexyl]-4-methyl-2-(trifluoromethyl)furo[3,2-b]pyrrol-6-yl]-3-methyl-5-oxopentanoic acid.
What is the SMILES notation for (3S)-5-[5-[6-(3-chlorophenyl)hexyl]-4-methyl-2-(trifluoromethyl)furo[3,2-b]pyrrol-6-yl]-3-methyl-5-oxopentanoic acid?
The canonical SMILES for (3S)-5-[5-[6-(3-chlorophenyl)hexyl]-4-methyl-2-(trifluoromethyl)furo[3,2-b]pyrrol-6-yl]-3-methyl-5-oxopentanoic acid is C[C@H](CC(=O)O)CC(=O)c1c(CCCCCCc2cccc(Cl)c2)n(C)c2cc(C(F)(F)F)oc12.
What is the InChIKey of (3S)-5-[5-[6-(3-chlorophenyl)hexyl]-4-methyl-2-(trifluoromethyl)furo[3,2-b]pyrrol-6-yl]-3-methyl-5-oxopentanoic acid?
The InChIKey is RUQWRUVIZXSDHH-INIZCTEOSA-N. The full InChI is InChI=1S/C26H29ClF3NO4/c1-16(13-23(33)34)12-21(32)24-19(31(2)20-15-22(26(28,29)30)35-25(20)24)11-6-4-3-5-8-17-9-7-10-18(27)14-17/h7,9-10,14-16H,3-6,8,11-13H2,1-2H3,(H,33,34)/t16-/m0/s1.
What are the key properties of (3S)-5-[5-[6-(3-chlorophenyl)hexyl]-4-methyl-2-(trifluoromethyl)furo[3,2-b]pyrrol-6-yl]-3-methyl-5-oxopentanoic acid?
(3S)-5-[5-[6-(3-chlorophenyl)hexyl]-4-methyl-2-(trifluoromethyl)furo[3,2-b]pyrrol-6-yl]-3-methyl-5-oxopentanoic acid has a molecular weight of 511.97 g/mol, XLogP of 7.47, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-5-[5-[6-(3-chlorophenyl)hexyl]-4-methyl-2-(trifluoromethyl)furo[3,2-b]pyrrol-6-yl]-3-methyl-5-oxopentanoic acid is sourced from PubChem (CID 168947574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).