4-[(3-chloro-N-[(3S)-3-(dimethylamino)pyrrolidine-1-carbonyl]-4-fluoroanilino)methyl]-3-fluorobenzoic acid

C21H22ClF2N3O3 — CID 134584129

IUPAC4-[(3-chloro-N-[(3S)-3-(dimethylamino)pyrrolidine-1-carbonyl]-4-fluoroanilino)methyl]-3-fluorobenzoic acid
SMILESCN(C)[C@H]1CCN(C(=O)N(Cc2ccc(C(=O)O)cc2F)c2ccc(F)c(Cl)c2)C1
InChIInChI=1S/C21H22ClF2N3O3/c1-25(2)16-7-8-26(12-16)21(30)27(15-5-6-18(23)17(22)10-15)11-14-4-3-13(20(28)29)9-19(14)24/h3-6,9-10,16H,7-8,11-12H2,1-2H3,(H,28,29)/t16-/m0/s1
InChIKeyAMPZYIYYJVQVPL-INIZCTEOSA-N
MW437.87 g/mol
LogP4.08
Rot. Bonds5

About 4-[(3-chloro-N-[(3S)-3-(dimethylamino)pyrrolidine-1-carbonyl]-4-fluoroanilino)methyl]-3-fluorobenzoic acid

4-[(3-chloro-N-[(3S)-3-(dimethylamino)pyrrolidine-1-carbonyl]-4-fluoroanilino)methyl]-3-fluorobenzoic acid (PubChem CID 134584129) has the molecular formula C21H22ClF2N3O3 and a molecular weight of 437.87 g/mol. Its IUPAC name is 4-[(3-chloro-N-[(3S)-3-(dimethylamino)pyrrolidine-1-carbonyl]-4-fluoroanilino)methyl]-3-fluorobenzoic acid.

Molecular Properties

Compound Name4-[(3-chloro-N-[(3S)-3-(dimethylamino)pyrrolidine-1-carbonyl]-4-fluoroanilino)methyl]-3-fluorobenzoic acid
PubChem CID134584129
Molecular FormulaC21H22ClF2N3O3
Molecular Weight437.87 g/mol
Exact Mass437.13
IUPAC Name4-[(3-chloro-N-[(3S)-3-(dimethylamino)pyrrolidine-1-carbonyl]-4-fluoroanilino)methyl]-3-fluorobenzoic acid
SMILESCN(C)[C@H]1CCN(C(=O)N(Cc2ccc(C(=O)O)cc2F)c2ccc(F)c(Cl)c2)C1
InChIInChI=1S/C21H22ClF2N3O3/c1-25(2)16-7-8-26(12-16)21(30)27(15-5-6-18(23)17(22)10-15)11-14-4-3-13(20(28)29)9-19(14)24/h3-6,9-10,16H,7-8,11-12H2,1-2H3,(H,28,29)/t16-/m0/s1
InChIKeyAMPZYIYYJVQVPL-INIZCTEOSA-N
XLogP4.08
TPSA64.09 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.87
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[(3-chloro-N-[(3S)-3-(dimethylamino)pyrrolidine-1-carbonyl]-4-fluoroanilino)methyl]-3-fluorobenzoic acid?
The IUPAC name of 4-[(3-chloro-N-[(3S)-3-(dimethylamino)pyrrolidine-1-carbonyl]-4-fluoroanilino)methyl]-3-fluorobenzoic acid (CID 134584129) is 4-[(3-chloro-N-[(3S)-3-(dimethylamino)pyrrolidine-1-carbonyl]-4-fluoroanilino)methyl]-3-fluorobenzoic acid.
What is the SMILES notation for 4-[(3-chloro-N-[(3S)-3-(dimethylamino)pyrrolidine-1-carbonyl]-4-fluoroanilino)methyl]-3-fluorobenzoic acid?
The canonical SMILES for 4-[(3-chloro-N-[(3S)-3-(dimethylamino)pyrrolidine-1-carbonyl]-4-fluoroanilino)methyl]-3-fluorobenzoic acid is CN(C)[C@H]1CCN(C(=O)N(Cc2ccc(C(=O)O)cc2F)c2ccc(F)c(Cl)c2)C1.
What is the InChIKey of 4-[(3-chloro-N-[(3S)-3-(dimethylamino)pyrrolidine-1-carbonyl]-4-fluoroanilino)methyl]-3-fluorobenzoic acid?
The InChIKey is AMPZYIYYJVQVPL-INIZCTEOSA-N. The full InChI is InChI=1S/C21H22ClF2N3O3/c1-25(2)16-7-8-26(12-16)21(30)27(15-5-6-18(23)17(22)10-15)11-14-4-3-13(20(28)29)9-19(14)24/h3-6,9-10,16H,7-8,11-12H2,1-2H3,(H,28,29)/t16-/m0/s1.
What are the key properties of 4-[(3-chloro-N-[(3S)-3-(dimethylamino)pyrrolidine-1-carbonyl]-4-fluoroanilino)methyl]-3-fluorobenzoic acid?
4-[(3-chloro-N-[(3S)-3-(dimethylamino)pyrrolidine-1-carbonyl]-4-fluoroanilino)methyl]-3-fluorobenzoic acid has a molecular weight of 437.87 g/mol, XLogP of 4.08, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-chloro-N-[(3S)-3-(dimethylamino)pyrrolidine-1-carbonyl]-4-fluoroanilino)methyl]-3-fluorobenzoic acid is sourced from PubChem (CID 134584129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).