N-(5-chloro-2-hydroxyphenyl)-1-[1-(5-fluoro-2-methylanilino)-1-oxopropan-2-yl]piperidine-4-carboxamide

C22H25ClFN3O3 — CID 60511702

IUPACN-(5-chloro-2-hydroxyphenyl)-1-[1-(5-fluoro-2-methylanilino)-1-oxopropan-2-yl]piperidine-4-carboxamide
SMILESCc1ccc(F)cc1NC(=O)C(C)N1CCC(C(=O)Nc2cc(Cl)ccc2O)CC1
InChIInChI=1S/C22H25ClFN3O3/c1-13-3-5-17(24)12-18(13)25-21(29)14(2)27-9-7-15(8-10-27)22(30)26-19-11-16(23)4-6-20(19)28/h3-6,11-12,14-15,28H,7-10H2,1-2H3,(H,25,29)(H,26,30)
InChIKeyGHJUAQYQXZPZMF-UHFFFAOYSA-N
MW433.91 g/mol
LogP4.17
Rot. Bonds5

About N-(5-chloro-2-hydroxyphenyl)-1-[1-(5-fluoro-2-methylanilino)-1-oxopropan-2-yl]piperidine-4-carboxamide

N-(5-chloro-2-hydroxyphenyl)-1-[1-(5-fluoro-2-methylanilino)-1-oxopropan-2-yl]piperidine-4-carboxamide (PubChem CID 60511702) has the molecular formula C22H25ClFN3O3 and a molecular weight of 433.91 g/mol. Its IUPAC name is N-(5-chloro-2-hydroxyphenyl)-1-[1-(5-fluoro-2-methylanilino)-1-oxopropan-2-yl]piperidine-4-carboxamide.

Molecular Properties

Compound NameN-(5-chloro-2-hydroxyphenyl)-1-[1-(5-fluoro-2-methylanilino)-1-oxopropan-2-yl]piperidine-4-carboxamide
PubChem CID60511702
Molecular FormulaC22H25ClFN3O3
Molecular Weight433.91 g/mol
Exact Mass433.16
IUPAC NameN-(5-chloro-2-hydroxyphenyl)-1-[1-(5-fluoro-2-methylanilino)-1-oxopropan-2-yl]piperidine-4-carboxamide
SMILESCc1ccc(F)cc1NC(=O)C(C)N1CCC(C(=O)Nc2cc(Cl)ccc2O)CC1
InChIInChI=1S/C22H25ClFN3O3/c1-13-3-5-17(24)12-18(13)25-21(29)14(2)27-9-7-15(8-10-27)22(30)26-19-11-16(23)4-6-20(19)28/h3-6,11-12,14-15,28H,7-10H2,1-2H3,(H,25,29)(H,26,30)
InChIKeyGHJUAQYQXZPZMF-UHFFFAOYSA-N
XLogP4.17
TPSA81.67 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.91
LogP ≤ 54.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[1-(5-chloro-2-methylanilino)-1-oxopropan-2-yl]piperidine-4-carboxylic acid
CID 119908247
methyl (2R)-2-[4-[(5-chloro-2-hydroxyphenyl)carbamoyl]piperidin-1-yl]propanoate
CID 124594809
(2R)-2-(azepan-1-yl)-N-(5-chloro-2-methylphenyl)propanamide
CID 9249952
(2R)-2-(azocan-1-yl)-N-(5-chloro-2-methylphenyl)propanamide
CID 9460529
N-(5-fluoro-2-methylphenyl)-2-[4-(1-hydroxyethyl)piperidin-1-yl]propanamide
CID 111114110
2-[4-[1-(5-chloro-2-methylanilino)-1-oxopropan-2-yl]piperazin-1-yl]-N-cyclopropylpropanamide
CID 46681683
(2R)-N-(5-chloro-2-methylphenyl)-2-[4-(4-fluorophenyl)piperazin-1-yl]propanamide
CID 9431500
1-[1-(5-fluoro-2-methylanilino)-1-oxopropan-2-yl]pyrrolidine-3-carboxylic acid;hydrochloride
CID 119904101
1-(4-chlorophenyl)sulfonyl-N-(5-fluoro-2-methylphenyl)piperidine-4-carboxamide
CID 2683625
N-(5-chloro-2-methylphenyl)-1-(4-fluorophenyl)sulfonylpiperidine-4-carboxamide
CID 1327118
1-[1-(2,5-difluoroanilino)-1-oxopropan-2-yl]pyrrolidine-3-carboxylic acid
CID 119905072
(2R)-N-(5-chloro-2-methylphenyl)-2-[4-(2-chlorophenyl)piperazin-1-yl]propanamide
CID 9445035

Frequently Asked Questions

What is the IUPAC name of N-(5-chloro-2-hydroxyphenyl)-1-[1-(5-fluoro-2-methylanilino)-1-oxopropan-2-yl]piperidine-4-carboxamide?
The IUPAC name of N-(5-chloro-2-hydroxyphenyl)-1-[1-(5-fluoro-2-methylanilino)-1-oxopropan-2-yl]piperidine-4-carboxamide (CID 60511702) is N-(5-chloro-2-hydroxyphenyl)-1-[1-(5-fluoro-2-methylanilino)-1-oxopropan-2-yl]piperidine-4-carboxamide.
What is the SMILES notation for N-(5-chloro-2-hydroxyphenyl)-1-[1-(5-fluoro-2-methylanilino)-1-oxopropan-2-yl]piperidine-4-carboxamide?
The canonical SMILES for N-(5-chloro-2-hydroxyphenyl)-1-[1-(5-fluoro-2-methylanilino)-1-oxopropan-2-yl]piperidine-4-carboxamide is Cc1ccc(F)cc1NC(=O)C(C)N1CCC(C(=O)Nc2cc(Cl)ccc2O)CC1.
What is the InChIKey of N-(5-chloro-2-hydroxyphenyl)-1-[1-(5-fluoro-2-methylanilino)-1-oxopropan-2-yl]piperidine-4-carboxamide?
The InChIKey is GHJUAQYQXZPZMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25ClFN3O3/c1-13-3-5-17(24)12-18(13)25-21(29)14(2)27-9-7-15(8-10-27)22(30)26-19-11-16(23)4-6-20(19)28/h3-6,11-12,14-15,28H,7-10H2,1-2H3,(H,25,29)(H,26,30).
What are the key properties of N-(5-chloro-2-hydroxyphenyl)-1-[1-(5-fluoro-2-methylanilino)-1-oxopropan-2-yl]piperidine-4-carboxamide?
N-(5-chloro-2-hydroxyphenyl)-1-[1-(5-fluoro-2-methylanilino)-1-oxopropan-2-yl]piperidine-4-carboxamide has a molecular weight of 433.91 g/mol, XLogP of 4.17, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-chloro-2-hydroxyphenyl)-1-[1-(5-fluoro-2-methylanilino)-1-oxopropan-2-yl]piperidine-4-carboxamide is sourced from PubChem (CID 60511702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).