5-[4-[3-chloro-4-(hydroxymethyl)phenyl]piperazine-1-carbonyl]-3,4-difluoro-2-(4-iodo-2-methylanilino)benzoic acid

C26H23ClF2IN3O4 — CID 22244016

IUPAC5-[4-[3-chloro-4-(hydroxymethyl)phenyl]piperazine-1-carbonyl]-3,4-difluoro-2-(4-iodo-2-methylanilino)benzoic acid
SMILESCc1cc(I)ccc1Nc1c(C(=O)O)cc(C(=O)N2CCN(c3ccc(CO)c(Cl)c3)CC2)c(F)c1F
InChIInChI=1S/C26H23ClF2IN3O4/c1-14-10-16(30)3-5-21(14)31-24-19(26(36)37)12-18(22(28)23(24)29)25(35)33-8-6-32(7-9-33)17-4-2-15(13-34)20(27)11-17/h2-5,10-12,31,34H,6-9,13H2,1H3,(H,36,37)
InChIKeyGKSDCJYGCBRUKO-UHFFFAOYSA-N
MW641.84 g/mol
LogP5.43
Rot. Bonds6

About 5-[4-[3-chloro-4-(hydroxymethyl)phenyl]piperazine-1-carbonyl]-3,4-difluoro-2-(4-iodo-2-methylanilino)benzoic acid

5-[4-[3-chloro-4-(hydroxymethyl)phenyl]piperazine-1-carbonyl]-3,4-difluoro-2-(4-iodo-2-methylanilino)benzoic acid (PubChem CID 22244016) has the molecular formula C26H23ClF2IN3O4 and a molecular weight of 641.84 g/mol. Its IUPAC name is 5-[4-[3-chloro-4-(hydroxymethyl)phenyl]piperazine-1-carbonyl]-3,4-difluoro-2-(4-iodo-2-methylanilino)benzoic acid.

Molecular Properties

Compound Name5-[4-[3-chloro-4-(hydroxymethyl)phenyl]piperazine-1-carbonyl]-3,4-difluoro-2-(4-iodo-2-methylanilino)benzoic acid
PubChem CID22244016
Molecular FormulaC26H23ClF2IN3O4
Molecular Weight641.84 g/mol
Exact Mass641.04
IUPAC Name5-[4-[3-chloro-4-(hydroxymethyl)phenyl]piperazine-1-carbonyl]-3,4-difluoro-2-(4-iodo-2-methylanilino)benzoic acid
SMILESCc1cc(I)ccc1Nc1c(C(=O)O)cc(C(=O)N2CCN(c3ccc(CO)c(Cl)c3)CC2)c(F)c1F
InChIInChI=1S/C26H23ClF2IN3O4/c1-14-10-16(30)3-5-21(14)31-24-19(26(36)37)12-18(22(28)23(24)29)25(35)33-8-6-32(7-9-33)17-4-2-15(13-34)20(27)11-17/h2-5,10-12,31,34H,6-9,13H2,1H3,(H,36,37)
InChIKeyGKSDCJYGCBRUKO-UHFFFAOYSA-N
XLogP5.43
TPSA93.11 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500641.84
LogP ≤ 55.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[4-[3-chloro-4-(hydroxymethyl)phenyl]piperazine-1-carbonyl]-3,4-difluoro-2-(4-iodo-2-methylanilino)benzoic acid?
The IUPAC name of 5-[4-[3-chloro-4-(hydroxymethyl)phenyl]piperazine-1-carbonyl]-3,4-difluoro-2-(4-iodo-2-methylanilino)benzoic acid (CID 22244016) is 5-[4-[3-chloro-4-(hydroxymethyl)phenyl]piperazine-1-carbonyl]-3,4-difluoro-2-(4-iodo-2-methylanilino)benzoic acid.
What is the SMILES notation for 5-[4-[3-chloro-4-(hydroxymethyl)phenyl]piperazine-1-carbonyl]-3,4-difluoro-2-(4-iodo-2-methylanilino)benzoic acid?
The canonical SMILES for 5-[4-[3-chloro-4-(hydroxymethyl)phenyl]piperazine-1-carbonyl]-3,4-difluoro-2-(4-iodo-2-methylanilino)benzoic acid is Cc1cc(I)ccc1Nc1c(C(=O)O)cc(C(=O)N2CCN(c3ccc(CO)c(Cl)c3)CC2)c(F)c1F.
What is the InChIKey of 5-[4-[3-chloro-4-(hydroxymethyl)phenyl]piperazine-1-carbonyl]-3,4-difluoro-2-(4-iodo-2-methylanilino)benzoic acid?
The InChIKey is GKSDCJYGCBRUKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23ClF2IN3O4/c1-14-10-16(30)3-5-21(14)31-24-19(26(36)37)12-18(22(28)23(24)29)25(35)33-8-6-32(7-9-33)17-4-2-15(13-34)20(27)11-17/h2-5,10-12,31,34H,6-9,13H2,1H3,(H,36,37).
What are the key properties of 5-[4-[3-chloro-4-(hydroxymethyl)phenyl]piperazine-1-carbonyl]-3,4-difluoro-2-(4-iodo-2-methylanilino)benzoic acid?
5-[4-[3-chloro-4-(hydroxymethyl)phenyl]piperazine-1-carbonyl]-3,4-difluoro-2-(4-iodo-2-methylanilino)benzoic acid has a molecular weight of 641.84 g/mol, XLogP of 5.43, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[3-chloro-4-(hydroxymethyl)phenyl]piperazine-1-carbonyl]-3,4-difluoro-2-(4-iodo-2-methylanilino)benzoic acid is sourced from PubChem (CID 22244016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).