(4R)-1-[2-[(2-chloro-6-cyclopropylbenzoyl)amino]-6-fluorobenzenecarboximidoyl]-3-hydroxy-4-methylpiperidine-4-carboxylic acid

C24H25ClFN3O4 — CID 144574986

IUPAC(4R)-1-[2-[(2-chloro-6-cyclopropylbenzoyl)amino]-6-fluorobenzenecarboximidoyl]-3-hydroxy-4-methylpiperidine-4-carboxylic acid
SMILES[H]/N=C(/c1c(F)cccc1NC(=O)c1c(Cl)cccc1C1CC1)N1CC[C@@](C)(C(=O)O)C(O)C1
InChIInChI=1S/C24H25ClFN3O4/c1-24(23(32)33)10-11-29(12-18(24)30)21(27)20-16(26)6-3-7-17(20)28-22(31)19-14(13-8-9-13)4-2-5-15(19)25/h2-7,13,18,27,30H,8-12H2,1H3,(H,28,31)(H,32,33)/b27-21-/t18?,24-/m1/s1
InChIKeyQBAGXCDOXHAVMW-JSINZFQZSA-N
MW473.93 g/mol
LogP4.09
Rot. Bonds5

About (4R)-1-[2-[(2-chloro-6-cyclopropylbenzoyl)amino]-6-fluorobenzenecarboximidoyl]-3-hydroxy-4-methylpiperidine-4-carboxylic acid

(4R)-1-[2-[(2-chloro-6-cyclopropylbenzoyl)amino]-6-fluorobenzenecarboximidoyl]-3-hydroxy-4-methylpiperidine-4-carboxylic acid (PubChem CID 144574986) has the molecular formula C24H25ClFN3O4 and a molecular weight of 473.93 g/mol. Its IUPAC name is (4R)-1-[2-[(2-chloro-6-cyclopropylbenzoyl)amino]-6-fluorobenzenecarboximidoyl]-3-hydroxy-4-methylpiperidine-4-carboxylic acid.

Molecular Properties

Compound Name(4R)-1-[2-[(2-chloro-6-cyclopropylbenzoyl)amino]-6-fluorobenzenecarboximidoyl]-3-hydroxy-4-methylpiperidine-4-carboxylic acid
PubChem CID144574986
Molecular FormulaC24H25ClFN3O4
Molecular Weight473.93 g/mol
Exact Mass473.15
IUPAC Name(4R)-1-[2-[(2-chloro-6-cyclopropylbenzoyl)amino]-6-fluorobenzenecarboximidoyl]-3-hydroxy-4-methylpiperidine-4-carboxylic acid
SMILES[H]/N=C(/c1c(F)cccc1NC(=O)c1c(Cl)cccc1C1CC1)N1CC[C@@](C)(C(=O)O)C(O)C1
InChIInChI=1S/C24H25ClFN3O4/c1-24(23(32)33)10-11-29(12-18(24)30)21(27)20-16(26)6-3-7-17(20)28-22(31)19-14(13-8-9-13)4-2-5-15(19)25/h2-7,13,18,27,30H,8-12H2,1H3,(H,28,31)(H,32,33)/b27-21-/t18?,24-/m1/s1
InChIKeyQBAGXCDOXHAVMW-JSINZFQZSA-N
XLogP4.09
TPSA113.72 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.93
LogP ≤ 54.09
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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

1-[2-[(2-chloro-6-cyclopropylbenzoyl)amino]-6-fluorobenzenecarboximidoyl]piperidine-4-carboxylic acid
CID 144575020
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
2-[(3-chloro-2-methylbenzoyl)amino]-6-fluorobenzoic acid
CID 107095848
1-[(2-chloro-6-fluorobenzoyl)amino]-4-methylcyclohexane-1-carboxylic acid
CID 43163129
N-(2-carbamimidoyl-3-fluorophenyl)-3-methylpiperidine-1-carboxamide
CID 79162888
(2-chloro-6-fluorophenyl)-(3-methylpyrrolidin-1-yl)methanone
CID 110749738
(2-chloro-6-fluorophenyl)-(4,4-difluoropiperidin-1-yl)methanone
CID 139023381
2-chloro-6-cyclopentylbenzoic acid
CID 90041585
2-chloro-6-fluoro-N-(1-methylsulfonyl-3,4-dihydro-2H-quinolin-4-yl)benzamide
CID 110603939
(2-chloro-6-fluorophenyl)-(2,2-dimethylcyclopropyl)methanone
CID 130512079
(2-chloro-6-fluorophenyl)-(3-methylpiperidin-1-yl)methanone
CID 17217403

Frequently Asked Questions

What is the IUPAC name of (4R)-1-[2-[(2-chloro-6-cyclopropylbenzoyl)amino]-6-fluorobenzenecarboximidoyl]-3-hydroxy-4-methylpiperidine-4-carboxylic acid?
The IUPAC name of (4R)-1-[2-[(2-chloro-6-cyclopropylbenzoyl)amino]-6-fluorobenzenecarboximidoyl]-3-hydroxy-4-methylpiperidine-4-carboxylic acid (CID 144574986) is (4R)-1-[2-[(2-chloro-6-cyclopropylbenzoyl)amino]-6-fluorobenzenecarboximidoyl]-3-hydroxy-4-methylpiperidine-4-carboxylic acid.
What is the SMILES notation for (4R)-1-[2-[(2-chloro-6-cyclopropylbenzoyl)amino]-6-fluorobenzenecarboximidoyl]-3-hydroxy-4-methylpiperidine-4-carboxylic acid?
The canonical SMILES for (4R)-1-[2-[(2-chloro-6-cyclopropylbenzoyl)amino]-6-fluorobenzenecarboximidoyl]-3-hydroxy-4-methylpiperidine-4-carboxylic acid is [H]/N=C(/c1c(F)cccc1NC(=O)c1c(Cl)cccc1C1CC1)N1CC[C@@](C)(C(=O)O)C(O)C1.
What is the InChIKey of (4R)-1-[2-[(2-chloro-6-cyclopropylbenzoyl)amino]-6-fluorobenzenecarboximidoyl]-3-hydroxy-4-methylpiperidine-4-carboxylic acid?
The InChIKey is QBAGXCDOXHAVMW-JSINZFQZSA-N. The full InChI is InChI=1S/C24H25ClFN3O4/c1-24(23(32)33)10-11-29(12-18(24)30)21(27)20-16(26)6-3-7-17(20)28-22(31)19-14(13-8-9-13)4-2-5-15(19)25/h2-7,13,18,27,30H,8-12H2,1H3,(H,28,31)(H,32,33)/b27-21-/t18?,24-/m1/s1.
What are the key properties of (4R)-1-[2-[(2-chloro-6-cyclopropylbenzoyl)amino]-6-fluorobenzenecarboximidoyl]-3-hydroxy-4-methylpiperidine-4-carboxylic acid?
(4R)-1-[2-[(2-chloro-6-cyclopropylbenzoyl)amino]-6-fluorobenzenecarboximidoyl]-3-hydroxy-4-methylpiperidine-4-carboxylic acid has a molecular weight of 473.93 g/mol, XLogP of 4.09, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-1-[2-[(2-chloro-6-cyclopropylbenzoyl)amino]-6-fluorobenzenecarboximidoyl]-3-hydroxy-4-methylpiperidine-4-carboxylic acid is sourced from PubChem (CID 144574986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).