1-[2-[(2-chloro-6-cyclopropylbenzoyl)amino]-6-fluorobenzenecarboximidoyl]piperidine-4-carboxylic acid

C23H23ClFN3O3 — CID 144575020

IUPAC1-[2-[(2-chloro-6-cyclopropylbenzoyl)amino]-6-fluorobenzenecarboximidoyl]piperidine-4-carboxylic acid
SMILES[H]/N=C(/c1c(F)cccc1NC(=O)c1c(Cl)cccc1C1CC1)N1CCC(C(=O)O)CC1
InChIInChI=1S/C23H23ClFN3O3/c24-16-4-1-3-15(13-7-8-13)19(16)22(29)27-18-6-2-5-17(25)20(18)21(26)28-11-9-14(10-12-28)23(30)31/h1-6,13-14,26H,7-12H2,(H,27,29)(H,30,31)/b26-21-
InChIKeyMKGAEMSUMAQJKY-QLYXXIJNSA-N
MW443.91 g/mol
LogP4.73
Rot. Bonds5

About 1-[2-[(2-chloro-6-cyclopropylbenzoyl)amino]-6-fluorobenzenecarboximidoyl]piperidine-4-carboxylic acid

1-[2-[(2-chloro-6-cyclopropylbenzoyl)amino]-6-fluorobenzenecarboximidoyl]piperidine-4-carboxylic acid (PubChem CID 144575020) has the molecular formula C23H23ClFN3O3 and a molecular weight of 443.91 g/mol. Its IUPAC name is 1-[2-[(2-chloro-6-cyclopropylbenzoyl)amino]-6-fluorobenzenecarboximidoyl]piperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-[2-[(2-chloro-6-cyclopropylbenzoyl)amino]-6-fluorobenzenecarboximidoyl]piperidine-4-carboxylic acid
PubChem CID144575020
Molecular FormulaC23H23ClFN3O3
Molecular Weight443.91 g/mol
Exact Mass443.14
IUPAC Name1-[2-[(2-chloro-6-cyclopropylbenzoyl)amino]-6-fluorobenzenecarboximidoyl]piperidine-4-carboxylic acid
SMILES[H]/N=C(/c1c(F)cccc1NC(=O)c1c(Cl)cccc1C1CC1)N1CCC(C(=O)O)CC1
InChIInChI=1S/C23H23ClFN3O3/c24-16-4-1-3-15(13-7-8-13)19(16)22(29)27-18-6-2-5-17(25)20(18)21(26)28-11-9-14(10-12-28)23(30)31/h1-6,13-14,26H,7-12H2,(H,27,29)(H,30,31)/b26-21-
InChIKeyMKGAEMSUMAQJKY-QLYXXIJNSA-N
XLogP4.73
TPSA93.49 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.91
LogP ≤ 54.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

(4R)-1-[2-[(2-chloro-6-cyclopropylbenzoyl)amino]-6-fluorobenzenecarboximidoyl]-3-hydroxy-4-methylpiperidine-4-carboxylic acid
CID 144574986
2-chloro-6-cyclopropyl-N-(2-ethanimidoyl-3-fluorophenyl)benzamide
CID 144575015
methyl 4-[3-[(2-chloro-6-cyclohexylbenzoyl)amino]pyridine-2-carboximidoyl]-3-fluorobenzoate
CID 144574759
1-(2-fluoro-6-iodobenzoyl)piperidine-4-carboxylic acid
CID 119349235
1-(2-fluoro-6-methoxybenzoyl)piperidine-4-carboxylic acid
CID 65432243
1-(2-chloro-6-fluorobenzoyl)-N-(2-ethylphenyl)piperidine-4-carboxamide
CID 113006619
1-(2,3-difluorobenzoyl)piperidine-4-carboxylic acid
CID 62650616
2-chloro-6-cyclopentylbenzoic acid
CID 90041585
4-(2-chlorophenyl)cyclohexane-1-carboxylic acid
CID 18597617
2-chloro-6-fluoro-N-[[2-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]phenyl]methyl]benzamide
CID 23108497
2-[(3-chloro-2-methylbenzoyl)amino]-6-fluorobenzoic acid
CID 107095848
1-[2-(2-chloro-6-fluorophenoxy)acetyl]piperidine-4-carboxylic acid
CID 83052469

Frequently Asked Questions

What is the IUPAC name of 1-[2-[(2-chloro-6-cyclopropylbenzoyl)amino]-6-fluorobenzenecarboximidoyl]piperidine-4-carboxylic acid?
The IUPAC name of 1-[2-[(2-chloro-6-cyclopropylbenzoyl)amino]-6-fluorobenzenecarboximidoyl]piperidine-4-carboxylic acid (CID 144575020) is 1-[2-[(2-chloro-6-cyclopropylbenzoyl)amino]-6-fluorobenzenecarboximidoyl]piperidine-4-carboxylic acid.
What is the SMILES notation for 1-[2-[(2-chloro-6-cyclopropylbenzoyl)amino]-6-fluorobenzenecarboximidoyl]piperidine-4-carboxylic acid?
The canonical SMILES for 1-[2-[(2-chloro-6-cyclopropylbenzoyl)amino]-6-fluorobenzenecarboximidoyl]piperidine-4-carboxylic acid is [H]/N=C(/c1c(F)cccc1NC(=O)c1c(Cl)cccc1C1CC1)N1CCC(C(=O)O)CC1.
What is the InChIKey of 1-[2-[(2-chloro-6-cyclopropylbenzoyl)amino]-6-fluorobenzenecarboximidoyl]piperidine-4-carboxylic acid?
The InChIKey is MKGAEMSUMAQJKY-QLYXXIJNSA-N. The full InChI is InChI=1S/C23H23ClFN3O3/c24-16-4-1-3-15(13-7-8-13)19(16)22(29)27-18-6-2-5-17(25)20(18)21(26)28-11-9-14(10-12-28)23(30)31/h1-6,13-14,26H,7-12H2,(H,27,29)(H,30,31)/b26-21-.
What are the key properties of 1-[2-[(2-chloro-6-cyclopropylbenzoyl)amino]-6-fluorobenzenecarboximidoyl]piperidine-4-carboxylic acid?
1-[2-[(2-chloro-6-cyclopropylbenzoyl)amino]-6-fluorobenzenecarboximidoyl]piperidine-4-carboxylic acid has a molecular weight of 443.91 g/mol, XLogP of 4.73, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(2-chloro-6-cyclopropylbenzoyl)amino]-6-fluorobenzenecarboximidoyl]piperidine-4-carboxylic acid is sourced from PubChem (CID 144575020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).