2-[(2-chloroacetyl)-[2-(3-fluorophenyl)ethyl]amino]-N-(4,4-difluorocyclohexyl)-2-pyridin-3-ylacetamide

C23H25ClF3N3O2 — CID 162533718

IUPAC2-[(2-chloroacetyl)-[2-(3-fluorophenyl)ethyl]amino]-N-(4,4-difluorocyclohexyl)-2-pyridin-3-ylacetamide
SMILESO=C(NC1CCC(F)(F)CC1)C(c1cccnc1)N(CCc1cccc(F)c1)C(=O)CCl
InChIInChI=1S/C23H25ClF3N3O2/c24-14-20(31)30(12-8-16-3-1-5-18(25)13-16)21(17-4-2-11-28-15-17)22(32)29-19-6-9-23(26,27)10-7-19/h1-5,11,13,15,19,21H,6-10,12,14H2,(H,29,32)
InChIKeyLTEDBGMOXNSDQC-UHFFFAOYSA-N
MW467.92 g/mol
LogP4.27
Rot. Bonds8

About 2-[(2-chloroacetyl)-[2-(3-fluorophenyl)ethyl]amino]-N-(4,4-difluorocyclohexyl)-2-pyridin-3-ylacetamide

2-[(2-chloroacetyl)-[2-(3-fluorophenyl)ethyl]amino]-N-(4,4-difluorocyclohexyl)-2-pyridin-3-ylacetamide (PubChem CID 162533718) has the molecular formula C23H25ClF3N3O2 and a molecular weight of 467.92 g/mol. Its IUPAC name is 2-[(2-chloroacetyl)-[2-(3-fluorophenyl)ethyl]amino]-N-(4,4-difluorocyclohexyl)-2-pyridin-3-ylacetamide.

Molecular Properties

Compound Name2-[(2-chloroacetyl)-[2-(3-fluorophenyl)ethyl]amino]-N-(4,4-difluorocyclohexyl)-2-pyridin-3-ylacetamide
PubChem CID162533718
Molecular FormulaC23H25ClF3N3O2
Molecular Weight467.92 g/mol
Exact Mass467.16
IUPAC Name2-[(2-chloroacetyl)-[2-(3-fluorophenyl)ethyl]amino]-N-(4,4-difluorocyclohexyl)-2-pyridin-3-ylacetamide
SMILESO=C(NC1CCC(F)(F)CC1)C(c1cccnc1)N(CCc1cccc(F)c1)C(=O)CCl
InChIInChI=1S/C23H25ClF3N3O2/c24-14-20(31)30(12-8-16-3-1-5-18(25)13-16)21(17-4-2-11-28-15-17)22(32)29-19-6-9-23(26,27)10-7-19/h1-5,11,13,15,19,21H,6-10,12,14H2,(H,29,32)
InChIKeyLTEDBGMOXNSDQC-UHFFFAOYSA-N
XLogP4.27
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.92
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(3R)-4-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-3-(pyridin-2-ylmethyl)-1,4-diazepan-2-one
CID 23646451
(3R,7R)-4-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-7-methyl-3-(pyridin-2-ylmethyl)-1,4-diazepan-2-one
CID 23647130
(2R)-2-(N-(2,2-dichloroacetyl)-4-phenylanilino)-N-[(1S)-1-phenylethyl]-2-pyridin-3-ylacetamide
CID 162396343
(4R,5R)-5-amino-1-[2-(pyridin-4-yl)ethyl]-4-(2,4,5-trifluorophenyl)piperidin-2-one
CID 16204466
N-[2-oxo-2-[[(1S)-1-phenylethyl]amino]-1-pyridin-3-ylethyl]-N-(4-phenylphenyl)but-2-ynamide
CID 162396331
2-chloro-N-[2-oxo-2-[[(1S)-1-phenylethyl]amino]-1-pyridin-3-ylethyl]-N-(4-phenylphenyl)prop-2-enamide
CID 162396341
2-(N-(2-chloroacetyl)-4-phenylanilino)-N-[(1S)-1-phenylethyl]-2-pyridin-3-ylacetamide
CID 162396332
2-(N-(2-chloroacetyl)-4-phenylanilino)-N-cyclohexyl-2-pyridin-3-ylacetamide
CID 162396334
2-(N-(2-chloroacetyl)-4-phenylanilino)-N-cyclopropyl-2-pyridin-3-ylacetamide
CID 162396337
2-(N-(2-chloroacetyl)-4-phenylanilino)-N-cyclopentyl-2-pyridin-3-ylacetamide
CID 162396338
(2R)-2-(N-(2,2-dichloroacetyl)-4-phenylanilino)-N-[(2S)-4-phenylbutan-2-yl]-2-pyridin-3-ylacetamide
CID 162396347
2,2-dibromo-2-chloro-N-[(1R)-2-oxo-2-[[(1S)-1-phenylethyl]amino]-1-pyridin-3-ylethyl]-N-(4-phenylphenyl)acetamide
CID 162396355

Frequently Asked Questions

What is the IUPAC name of 2-[(2-chloroacetyl)-[2-(3-fluorophenyl)ethyl]amino]-N-(4,4-difluorocyclohexyl)-2-pyridin-3-ylacetamide?
The IUPAC name of 2-[(2-chloroacetyl)-[2-(3-fluorophenyl)ethyl]amino]-N-(4,4-difluorocyclohexyl)-2-pyridin-3-ylacetamide (CID 162533718) is 2-[(2-chloroacetyl)-[2-(3-fluorophenyl)ethyl]amino]-N-(4,4-difluorocyclohexyl)-2-pyridin-3-ylacetamide.
What is the SMILES notation for 2-[(2-chloroacetyl)-[2-(3-fluorophenyl)ethyl]amino]-N-(4,4-difluorocyclohexyl)-2-pyridin-3-ylacetamide?
The canonical SMILES for 2-[(2-chloroacetyl)-[2-(3-fluorophenyl)ethyl]amino]-N-(4,4-difluorocyclohexyl)-2-pyridin-3-ylacetamide is O=C(NC1CCC(F)(F)CC1)C(c1cccnc1)N(CCc1cccc(F)c1)C(=O)CCl.
What is the InChIKey of 2-[(2-chloroacetyl)-[2-(3-fluorophenyl)ethyl]amino]-N-(4,4-difluorocyclohexyl)-2-pyridin-3-ylacetamide?
The InChIKey is LTEDBGMOXNSDQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25ClF3N3O2/c24-14-20(31)30(12-8-16-3-1-5-18(25)13-16)21(17-4-2-11-28-15-17)22(32)29-19-6-9-23(26,27)10-7-19/h1-5,11,13,15,19,21H,6-10,12,14H2,(H,29,32).
What are the key properties of 2-[(2-chloroacetyl)-[2-(3-fluorophenyl)ethyl]amino]-N-(4,4-difluorocyclohexyl)-2-pyridin-3-ylacetamide?
2-[(2-chloroacetyl)-[2-(3-fluorophenyl)ethyl]amino]-N-(4,4-difluorocyclohexyl)-2-pyridin-3-ylacetamide has a molecular weight of 467.92 g/mol, XLogP of 4.27, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-chloroacetyl)-[2-(3-fluorophenyl)ethyl]amino]-N-(4,4-difluorocyclohexyl)-2-pyridin-3-ylacetamide is sourced from PubChem (CID 162533718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).