N'-(3-chloro-4-fluorophenyl)-N'-[2-(cyclohexylamino)-2-oxoethyl]-N-(4-methyl-2-pyridinyl)butanediamide

C24H28ClFN4O3 — CID 3208472

IUPACN'-(3-chloro-4-fluorophenyl)-N'-[2-(cyclohexylamino)-2-oxoethyl]-N-(4-methyl-2-pyridinyl)butanediamide
SMILESCc1ccnc(NC(=O)CCC(=O)N(CC(=O)NC2CCCCC2)c2ccc(F)c(Cl)c2)c1
InChIInChI=1S/C24H28ClFN4O3/c1-16-11-12-27-21(13-16)29-22(31)9-10-24(33)30(18-7-8-20(26)19(25)14-18)15-23(32)28-17-5-3-2-4-6-17/h7-8,11-14,17H,2-6,9-10,15H2,1H3,(H,28,32)(H,27,29,31)
InChIKeyCIISIADKCVAUPS-UHFFFAOYSA-N
MW474.96 g/mol
LogP4.38
Rot. Bonds8

About N'-(3-chloro-4-fluorophenyl)-N'-[2-(cyclohexylamino)-2-oxoethyl]-N-(4-methyl-2-pyridinyl)butanediamide

N'-(3-chloro-4-fluorophenyl)-N'-[2-(cyclohexylamino)-2-oxoethyl]-N-(4-methyl-2-pyridinyl)butanediamide (PubChem CID 3208472) has the molecular formula C24H28ClFN4O3 and a molecular weight of 474.96 g/mol. Its IUPAC name is N'-(3-chloro-4-fluorophenyl)-N'-[2-(cyclohexylamino)-2-oxoethyl]-N-(4-methyl-2-pyridinyl)butanediamide.

Molecular Properties

Compound NameN'-(3-chloro-4-fluorophenyl)-N'-[2-(cyclohexylamino)-2-oxoethyl]-N-(4-methyl-2-pyridinyl)butanediamide
PubChem CID3208472
Molecular FormulaC24H28ClFN4O3
Molecular Weight474.96 g/mol
Exact Mass474.18
IUPAC NameN'-(3-chloro-4-fluorophenyl)-N'-[2-(cyclohexylamino)-2-oxoethyl]-N-(4-methyl-2-pyridinyl)butanediamide
SMILESCc1ccnc(NC(=O)CCC(=O)N(CC(=O)NC2CCCCC2)c2ccc(F)c(Cl)c2)c1
InChIInChI=1S/C24H28ClFN4O3/c1-16-11-12-27-21(13-16)29-22(31)9-10-24(33)30(18-7-8-20(26)19(25)14-18)15-23(32)28-17-5-3-2-4-6-17/h7-8,11-14,17H,2-6,9-10,15H2,1H3,(H,28,32)(H,27,29,31)
InChIKeyCIISIADKCVAUPS-UHFFFAOYSA-N
XLogP4.38
TPSA91.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.96
LogP ≤ 54.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze N'-(3-chloro-4-fluorophenyl)-N'-[2-(cyclohexylamino)-2-oxoethyl]-N-(4-methyl-2-pyridinyl)butanediamide with MolForge

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Related Compounds

N'-(3-chloro-4-fluorophenyl)-N'-[2-(cyclohexylamino)-2-oxoethyl]-N-pyridin-2-ylbutanediamide
CID 155902534
2-(3-chloro-4-fluoro-N-[2-[(R)-[2-(4-methylanilino)-2-oxoethyl]sulfinyl]acetyl]anilino)-N-cyclohexylacetamide
CID 28625880
N'-[2-(cyclohexylamino)-2-oxoethyl]-N-pyridin-2-yl-N'-[3-(trifluoromethyl)phenyl]butanediamide
CID 3204903
N'-(3-chloro-4-fluorophenyl)-N'-[(1S)-2-(cyclohexylamino)-1-(4-methylphenyl)-2-oxoethyl]-N-pyridin-2-ylpentanediamide
CID 98102004
N'-[2-(cyclopentylamino)-2-oxoethyl]-N'-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(5-methyl-1,2-oxazol-3-yl)butanediamide
CID 650001
2-(N-acetyl-3-chloro-4-methylanilino)-N-cycloheptylacetamide
CID 113172228
N'-[2-(cyclohexylamino)-2-oxoethyl]-N'-(4-fluorophenyl)-N-(4-methyl-1,3-thiazol-2-yl)butanediamide;oxalic acid
CID 175654234
N'-(3-chloro-4-fluorophenyl)-N'-[2-(cyclohexylamino)-1-(4-fluorophenyl)-2-oxoethyl]-N-pyridin-2-ylpentanediamide
CID 3197214
N'-[2-(cyclopentylamino)-2-oxoethyl]-N'-(2-methoxy-5-methylphenyl)-N-(5-methyl-1,2-oxazol-3-yl)butanediamide
CID 649184
3-(N-acetyl-3,4-dichloroanilino)-N-cyclohexylpropanamide
CID 113133736
N'-(2-fluorophenyl)-N-(4-methyl-2-pyridinyl)-N'-[2-oxo-2-(2-phenylethylamino)ethyl]butanediamide
CID 3208402
3-chloro-4-fluoro-N-[4-[(4-methyl-2-pyridinyl)amino]cyclohexyl]benzamide;hydrochloride
CID 69245118

Frequently Asked Questions

What is the IUPAC name of N'-(3-chloro-4-fluorophenyl)-N'-[2-(cyclohexylamino)-2-oxoethyl]-N-(4-methyl-2-pyridinyl)butanediamide?
The IUPAC name of N'-(3-chloro-4-fluorophenyl)-N'-[2-(cyclohexylamino)-2-oxoethyl]-N-(4-methyl-2-pyridinyl)butanediamide (CID 3208472) is N'-(3-chloro-4-fluorophenyl)-N'-[2-(cyclohexylamino)-2-oxoethyl]-N-(4-methyl-2-pyridinyl)butanediamide.
What is the SMILES notation for N'-(3-chloro-4-fluorophenyl)-N'-[2-(cyclohexylamino)-2-oxoethyl]-N-(4-methyl-2-pyridinyl)butanediamide?
The canonical SMILES for N'-(3-chloro-4-fluorophenyl)-N'-[2-(cyclohexylamino)-2-oxoethyl]-N-(4-methyl-2-pyridinyl)butanediamide is Cc1ccnc(NC(=O)CCC(=O)N(CC(=O)NC2CCCCC2)c2ccc(F)c(Cl)c2)c1.
What is the InChIKey of N'-(3-chloro-4-fluorophenyl)-N'-[2-(cyclohexylamino)-2-oxoethyl]-N-(4-methyl-2-pyridinyl)butanediamide?
The InChIKey is CIISIADKCVAUPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28ClFN4O3/c1-16-11-12-27-21(13-16)29-22(31)9-10-24(33)30(18-7-8-20(26)19(25)14-18)15-23(32)28-17-5-3-2-4-6-17/h7-8,11-14,17H,2-6,9-10,15H2,1H3,(H,28,32)(H,27,29,31).
What are the key properties of N'-(3-chloro-4-fluorophenyl)-N'-[2-(cyclohexylamino)-2-oxoethyl]-N-(4-methyl-2-pyridinyl)butanediamide?
N'-(3-chloro-4-fluorophenyl)-N'-[2-(cyclohexylamino)-2-oxoethyl]-N-(4-methyl-2-pyridinyl)butanediamide has a molecular weight of 474.96 g/mol, XLogP of 4.38, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(3-chloro-4-fluorophenyl)-N'-[2-(cyclohexylamino)-2-oxoethyl]-N-(4-methyl-2-pyridinyl)butanediamide is sourced from PubChem (CID 3208472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).