[2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl]-cyclohexyl-[(4-fluorophenyl)methyl]azanium

C20H24ClFN3O+ — CID 8710974

IUPAC[2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl]-cyclohexyl-[(4-fluorophenyl)methyl]azanium
SMILESO=C(C[NH+](Cc1ccc(F)cc1)C1CCCCC1)Nc1cccnc1Cl
InChIInChI=1S/C20H23ClFN3O/c21-20-18(7-4-12-23-20)24-19(26)14-25(17-5-2-1-3-6-17)13-15-8-10-16(22)11-9-15/h4,7-12,17H,1-3,5-6,13-14H2,(H,24,26)/p+1
InChIKeyYWKRPRJPRZCEJK-UHFFFAOYSA-O
MW376.88 g/mol
LogP3.23
Rot. Bonds6

About [2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl]-cyclohexyl-[(4-fluorophenyl)methyl]azanium

[2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl]-cyclohexyl-[(4-fluorophenyl)methyl]azanium (PubChem CID 8710974) has the molecular formula C20H24ClFN3O+ and a molecular weight of 376.88 g/mol. Its IUPAC name is [2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl]-cyclohexyl-[(4-fluorophenyl)methyl]azanium.

Molecular Properties

Compound Name[2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl]-cyclohexyl-[(4-fluorophenyl)methyl]azanium
PubChem CID8710974
Molecular FormulaC20H24ClFN3O+
Molecular Weight376.88 g/mol
Exact Mass376.16
IUPAC Name[2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl]-cyclohexyl-[(4-fluorophenyl)methyl]azanium
SMILESO=C(C[NH+](Cc1ccc(F)cc1)C1CCCCC1)Nc1cccnc1Cl
InChIInChI=1S/C20H23ClFN3O/c21-20-18(7-4-12-23-20)24-19(26)14-25(17-5-2-1-3-6-17)13-15-8-10-16(22)11-9-15/h4,7-12,17H,1-3,5-6,13-14H2,(H,24,26)/p+1
InChIKeyYWKRPRJPRZCEJK-UHFFFAOYSA-O
XLogP3.23
TPSA46.43 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.88
LogP ≤ 53.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

cyclohexyl-[(4-fluorophenyl)methyl]-[2-(2-methoxyanilino)-2-oxoethyl]azanium
CID 9300267
cyclopropyl-[2-(2-fluoroanilino)-2-oxoethyl]-[(4-fluorophenyl)methyl]azanium
CID 8905006
[2-(2-benzylanilino)-2-oxoethyl]-cyclopropyl-[(4-fluorophenyl)methyl]azanium
CID 8905358
[2-(4-carbamoylanilino)-2-oxoethyl]-cyclohexyl-[(4-fluorophenyl)methyl]azanium
CID 9300274
cyclopropyl-[(4-fluorophenyl)methyl]-[2-(2-methoxycarbonylanilino)-2-oxoethyl]azanium
CID 8904985
[2-(tert-butylcarbamoylamino)-2-oxoethyl]-cyclohexyl-[(4-fluorophenyl)methyl]azanium
CID 9300165
cyclopropyl-[2-(2,6-dimethylanilino)-2-oxoethyl]-[(4-fluorophenyl)methyl]azanium
CID 8872645
[2-(4-acetamidoanilino)-2-oxoethyl]-cyclopropyl-[(4-fluorophenyl)methyl]azanium
CID 8905025
1-(2-chloro-3-pyridinyl)-3-(cyclohexylmethyl)urea
CID 108902883
N-(2-chloro-3-pyridinyl)-2-piperidin-4-ylacetamide
CID 54910721
N-(2-chloro-3-pyridinyl)-2-piperidin-1-ium-1-ylacetamide
CID 7784525
N-(2-chloro-3-pyridinyl)-2-[(2-hydroxycyclohexyl)-methylamino]acetamide
CID 102636426

Frequently Asked Questions

What is the IUPAC name of [2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl]-cyclohexyl-[(4-fluorophenyl)methyl]azanium?
The IUPAC name of [2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl]-cyclohexyl-[(4-fluorophenyl)methyl]azanium (CID 8710974) is [2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl]-cyclohexyl-[(4-fluorophenyl)methyl]azanium.
What is the SMILES notation for [2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl]-cyclohexyl-[(4-fluorophenyl)methyl]azanium?
The canonical SMILES for [2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl]-cyclohexyl-[(4-fluorophenyl)methyl]azanium is O=C(C[NH+](Cc1ccc(F)cc1)C1CCCCC1)Nc1cccnc1Cl.
What is the InChIKey of [2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl]-cyclohexyl-[(4-fluorophenyl)methyl]azanium?
The InChIKey is YWKRPRJPRZCEJK-UHFFFAOYSA-O. The full InChI is InChI=1S/C20H23ClFN3O/c21-20-18(7-4-12-23-20)24-19(26)14-25(17-5-2-1-3-6-17)13-15-8-10-16(22)11-9-15/h4,7-12,17H,1-3,5-6,13-14H2,(H,24,26)/p+1.
What are the key properties of [2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl]-cyclohexyl-[(4-fluorophenyl)methyl]azanium?
[2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl]-cyclohexyl-[(4-fluorophenyl)methyl]azanium has a molecular weight of 376.88 g/mol, XLogP of 3.23, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl]-cyclohexyl-[(4-fluorophenyl)methyl]azanium is sourced from PubChem (CID 8710974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).