4-(3-chloro-4-fluoro-N-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]anilino)benzoic acid

C22H24ClFN2O4 — CID 69182693

IUPAC4-(3-chloro-4-fluoro-N-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]anilino)benzoic acid
SMILESCC(C)(C)OC(=O)N1CCCC1N(c1ccc(C(=O)O)cc1)c1ccc(F)c(Cl)c1
InChIInChI=1S/C22H24ClFN2O4/c1-22(2,3)30-21(29)25-12-4-5-19(25)26(16-10-11-18(24)17(23)13-16)15-8-6-14(7-9-15)20(27)28/h6-11,13,19H,4-5,12H2,1-3H3,(H,27,28)
InChIKeyVLDUVQAEZNSZSU-UHFFFAOYSA-N
MW434.90 g/mol
LogP5.67
Rot. Bonds4

About 4-(3-chloro-4-fluoro-N-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]anilino)benzoic acid

4-(3-chloro-4-fluoro-N-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]anilino)benzoic acid (PubChem CID 69182693) has the molecular formula C22H24ClFN2O4 and a molecular weight of 434.90 g/mol. Its IUPAC name is 4-(3-chloro-4-fluoro-N-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]anilino)benzoic acid.

Molecular Properties

Compound Name4-(3-chloro-4-fluoro-N-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]anilino)benzoic acid
PubChem CID69182693
Molecular FormulaC22H24ClFN2O4
Molecular Weight434.90 g/mol
Exact Mass434.14
IUPAC Name4-(3-chloro-4-fluoro-N-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]anilino)benzoic acid
SMILESCC(C)(C)OC(=O)N1CCCC1N(c1ccc(C(=O)O)cc1)c1ccc(F)c(Cl)c1
InChIInChI=1S/C22H24ClFN2O4/c1-22(2,3)30-21(29)25-12-4-5-19(25)26(16-10-11-18(24)17(23)13-16)15-8-6-14(7-9-15)20(27)28/h6-11,13,19H,4-5,12H2,1-3H3,(H,27,28)
InChIKeyVLDUVQAEZNSZSU-UHFFFAOYSA-N
XLogP5.67
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.90
LogP ≤ 55.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 4-(3-chloro-4-fluoro-N-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]anilino)benzoic acid with MolForge

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Related Compounds

tert-butyl (2S)-2-(N-(3-chloro-4-fluorophenyl)-4-ethoxycarbonylanilino)pyrrolidine-1-carboxylate
CID 69180646
tert-butyl (2S)-2-(N-(5-bromo-2-pyridinyl)-3-chloro-4-fluoroanilino)pyrrolidine-1-carboxylate
CID 69182018
4-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]benzoic acid
CID 86309421
tert-butyl 2-[[2-(3-chloro-4-fluoroanilino)-2-oxoethyl]carbamoyl]pyrrolidine-1-carboxylate
CID 110625462
tert-butyl (2R)-2-[(3-chloro-4-fluorophenyl)methylcarbamoyl]piperidine-1-carboxylate
CID 52855119
4-[4-[(2R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]phenyl]benzoic acid
CID 124941221
tert-butyl (2S)-2-[(2S)-4-bromo-5-chloro-6-fluoro-2-phenyl-3H-1-benzofuran-2-yl]pyrrolidine-1-carboxylate
CID 156855533
(3-chloro-4-fluorophenyl)-[2-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]methanone
CID 86781661
tert-butyl 2-[(4-chloro-3-fluorophenyl)-hydroxymethyl]pyrrolidine-1-carboxylate
CID 76821897
tert-butyl 2-(3,4-dichlorophenyl)pyrrolidine-1-carboxylate
CID 65142557
tert-butyl (2S)-2-(2-bromo-4-chlorophenyl)pyrrolidine-1-carboxylate
CID 124634924
tert-butyl 2-[(4-chloro-3-fluoroanilino)methyl]pyrrolidine-1-carboxylate
CID 106637428

Frequently Asked Questions

What is the IUPAC name of 4-(3-chloro-4-fluoro-N-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]anilino)benzoic acid?
The IUPAC name of 4-(3-chloro-4-fluoro-N-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]anilino)benzoic acid (CID 69182693) is 4-(3-chloro-4-fluoro-N-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]anilino)benzoic acid.
What is the SMILES notation for 4-(3-chloro-4-fluoro-N-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]anilino)benzoic acid?
The canonical SMILES for 4-(3-chloro-4-fluoro-N-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]anilino)benzoic acid is CC(C)(C)OC(=O)N1CCCC1N(c1ccc(C(=O)O)cc1)c1ccc(F)c(Cl)c1.
What is the InChIKey of 4-(3-chloro-4-fluoro-N-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]anilino)benzoic acid?
The InChIKey is VLDUVQAEZNSZSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24ClFN2O4/c1-22(2,3)30-21(29)25-12-4-5-19(25)26(16-10-11-18(24)17(23)13-16)15-8-6-14(7-9-15)20(27)28/h6-11,13,19H,4-5,12H2,1-3H3,(H,27,28).
What are the key properties of 4-(3-chloro-4-fluoro-N-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]anilino)benzoic acid?
4-(3-chloro-4-fluoro-N-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]anilino)benzoic acid has a molecular weight of 434.90 g/mol, XLogP of 5.67, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-chloro-4-fluoro-N-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]anilino)benzoic acid is sourced from PubChem (CID 69182693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).