4-[(3-chloro-N-[(3R)-3-(dimethylamino)pyrrolidine-1-carbonyl]-2-fluoroanilino)methyl]-3-fluorobenzoic acid

C21H22ClF2N3O3 — CID 154028243

IUPAC4-[(3-chloro-N-[(3R)-3-(dimethylamino)pyrrolidine-1-carbonyl]-2-fluoroanilino)methyl]-3-fluorobenzoic acid
SMILESCN(C)[C@@H]1CCN(C(=O)N(Cc2ccc(C(=O)O)cc2F)c2cccc(Cl)c2F)C1
InChIInChI=1S/C21H22ClF2N3O3/c1-25(2)15-8-9-26(12-15)21(30)27(18-5-3-4-16(22)19(18)24)11-14-7-6-13(20(28)29)10-17(14)23/h3-7,10,15H,8-9,11-12H2,1-2H3,(H,28,29)/t15-/m1/s1
InChIKeyPMSSGOGPBQPDQT-OAHLLOKOSA-N
MW437.87 g/mol
LogP4.08
Rot. Bonds5

About 4-[(3-chloro-N-[(3R)-3-(dimethylamino)pyrrolidine-1-carbonyl]-2-fluoroanilino)methyl]-3-fluorobenzoic acid

4-[(3-chloro-N-[(3R)-3-(dimethylamino)pyrrolidine-1-carbonyl]-2-fluoroanilino)methyl]-3-fluorobenzoic acid (PubChem CID 154028243) has the molecular formula C21H22ClF2N3O3 and a molecular weight of 437.87 g/mol. Its IUPAC name is 4-[(3-chloro-N-[(3R)-3-(dimethylamino)pyrrolidine-1-carbonyl]-2-fluoroanilino)methyl]-3-fluorobenzoic acid.

Molecular Properties

Compound Name4-[(3-chloro-N-[(3R)-3-(dimethylamino)pyrrolidine-1-carbonyl]-2-fluoroanilino)methyl]-3-fluorobenzoic acid
PubChem CID154028243
Molecular FormulaC21H22ClF2N3O3
Molecular Weight437.87 g/mol
Exact Mass437.13
IUPAC Name4-[(3-chloro-N-[(3R)-3-(dimethylamino)pyrrolidine-1-carbonyl]-2-fluoroanilino)methyl]-3-fluorobenzoic acid
SMILESCN(C)[C@@H]1CCN(C(=O)N(Cc2ccc(C(=O)O)cc2F)c2cccc(Cl)c2F)C1
InChIInChI=1S/C21H22ClF2N3O3/c1-25(2)15-8-9-26(12-15)21(30)27(18-5-3-4-16(22)19(18)24)11-14-7-6-13(20(28)29)10-17(14)23/h3-7,10,15H,8-9,11-12H2,1-2H3,(H,28,29)/t15-/m1/s1
InChIKeyPMSSGOGPBQPDQT-OAHLLOKOSA-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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Related Compounds

N-[(4-acetyl-2-fluorophenyl)methyl]-N-(2,3-difluorophenyl)piperazine-1-carboxamide
CID 147760128
4-[(dimethylamino)methyl]-3-fluorobenzoic acid
CID 63068051
4-[[3-chloro-N-(piperazine-1-carbonyl)anilino]methyl]-3-fluorobenzoic acid
CID 134584573
4-[(3-chloro-4-fluoro-N-(4-methylpiperazine-1-carbonyl)anilino)methyl]-3-fluorobenzoic acid
CID 152880946
N-(3-chloro-2-fluorophenyl)-N-[[4-[5-(difluoromethyl)-4H-pyrazol-3-yl]-2-fluorophenyl]methyl]-4-ethylpiperazine-1-carboxamide
CID 171832088
3-fluoro-4-[[methyl-(1-methylpiperidin-4-yl)amino]methyl]benzoic acid
CID 63073186
N-(3-chloro-4-fluorophenyl)-3-(dimethylamino)-N-[[5-(hydrazinecarbonyl)-2-pyridinyl]methyl]pyrrolidine-1-carboxamide
CID 134584865
[3-(dimethylamino)pyrrolidin-1-yl]-(3,4,5-trifluorophenyl)methanone
CID 55159465
4-[3-(dimethylamino)pyrrolidin-1-yl]-3-fluorobenzoic acid
CID 63164456
4-[[N-(1,1-dioxo-1,4-thiazinane-4-carbonyl)-4-[(4-ethylpiperazin-1-yl)methyl]anilino]methyl]-3-fluorobenzoic acid
CID 151303799
4-[3-(dimethylamino)pyrrolidine-1-carbonyl]benzoic acid
CID 63175136
3-fluoro-4-[[methyl(3-methylbutyl)amino]methyl]benzoic acid
CID 63074035

Frequently Asked Questions

What is the IUPAC name of 4-[(3-chloro-N-[(3R)-3-(dimethylamino)pyrrolidine-1-carbonyl]-2-fluoroanilino)methyl]-3-fluorobenzoic acid?
The IUPAC name of 4-[(3-chloro-N-[(3R)-3-(dimethylamino)pyrrolidine-1-carbonyl]-2-fluoroanilino)methyl]-3-fluorobenzoic acid (CID 154028243) is 4-[(3-chloro-N-[(3R)-3-(dimethylamino)pyrrolidine-1-carbonyl]-2-fluoroanilino)methyl]-3-fluorobenzoic acid.
What is the SMILES notation for 4-[(3-chloro-N-[(3R)-3-(dimethylamino)pyrrolidine-1-carbonyl]-2-fluoroanilino)methyl]-3-fluorobenzoic acid?
The canonical SMILES for 4-[(3-chloro-N-[(3R)-3-(dimethylamino)pyrrolidine-1-carbonyl]-2-fluoroanilino)methyl]-3-fluorobenzoic acid is CN(C)[C@@H]1CCN(C(=O)N(Cc2ccc(C(=O)O)cc2F)c2cccc(Cl)c2F)C1.
What is the InChIKey of 4-[(3-chloro-N-[(3R)-3-(dimethylamino)pyrrolidine-1-carbonyl]-2-fluoroanilino)methyl]-3-fluorobenzoic acid?
The InChIKey is PMSSGOGPBQPDQT-OAHLLOKOSA-N. The full InChI is InChI=1S/C21H22ClF2N3O3/c1-25(2)15-8-9-26(12-15)21(30)27(18-5-3-4-16(22)19(18)24)11-14-7-6-13(20(28)29)10-17(14)23/h3-7,10,15H,8-9,11-12H2,1-2H3,(H,28,29)/t15-/m1/s1.
What are the key properties of 4-[(3-chloro-N-[(3R)-3-(dimethylamino)pyrrolidine-1-carbonyl]-2-fluoroanilino)methyl]-3-fluorobenzoic acid?
4-[(3-chloro-N-[(3R)-3-(dimethylamino)pyrrolidine-1-carbonyl]-2-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-[(3R)-3-(dimethylamino)pyrrolidine-1-carbonyl]-2-fluoroanilino)methyl]-3-fluorobenzoic acid is sourced from PubChem (CID 154028243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).