N'-(3-chloro-4-fluorophenyl)-N'-[2-(cyclohexylamino)-2-oxoethyl]-N-pyridin-2-ylbutanediamide

C23H26ClFN4O3 — CID 155902534

IUPACN'-(3-chloro-4-fluorophenyl)-N'-[2-(cyclohexylamino)-2-oxoethyl]-N-pyridin-2-ylbutanediamide
SMILESO=C(CCC(=O)N(CC(=O)NC1CCCCC1)c1ccc(F)c(Cl)c1)Nc1ccccn1
InChIInChI=1S/C23H26ClFN4O3/c24-18-14-17(9-10-19(18)25)29(15-22(31)27-16-6-2-1-3-7-16)23(32)12-11-21(30)28-20-8-4-5-13-26-20/h4-5,8-10,13-14,16H,1-3,6-7,11-12,15H2,(H,27,31)(H,26,28,30)
InChIKeyQXPHNDRZXLJTHP-UHFFFAOYSA-N
MW460.94 g/mol
LogP4.07
Rot. Bonds8

About N'-(3-chloro-4-fluorophenyl)-N'-[2-(cyclohexylamino)-2-oxoethyl]-N-pyridin-2-ylbutanediamide

N'-(3-chloro-4-fluorophenyl)-N'-[2-(cyclohexylamino)-2-oxoethyl]-N-pyridin-2-ylbutanediamide (PubChem CID 155902534) has the molecular formula C23H26ClFN4O3 and a molecular weight of 460.94 g/mol. Its IUPAC name is N'-(3-chloro-4-fluorophenyl)-N'-[2-(cyclohexylamino)-2-oxoethyl]-N-pyridin-2-ylbutanediamide.

Molecular Properties

Compound NameN'-(3-chloro-4-fluorophenyl)-N'-[2-(cyclohexylamino)-2-oxoethyl]-N-pyridin-2-ylbutanediamide
PubChem CID155902534
Molecular FormulaC23H26ClFN4O3
Molecular Weight460.94 g/mol
Exact Mass460.17
IUPAC NameN'-(3-chloro-4-fluorophenyl)-N'-[2-(cyclohexylamino)-2-oxoethyl]-N-pyridin-2-ylbutanediamide
SMILESO=C(CCC(=O)N(CC(=O)NC1CCCCC1)c1ccc(F)c(Cl)c1)Nc1ccccn1
InChIInChI=1S/C23H26ClFN4O3/c24-18-14-17(9-10-19(18)25)29(15-22(31)27-16-6-2-1-3-7-16)23(32)12-11-21(30)28-20-8-4-5-13-26-20/h4-5,8-10,13-14,16H,1-3,6-7,11-12,15H2,(H,27,31)(H,26,28,30)
InChIKeyQXPHNDRZXLJTHP-UHFFFAOYSA-N
XLogP4.07
TPSA91.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.94
LogP ≤ 54.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N'-(3-chloro-4-fluorophenyl)-N'-[2-(cyclohexylamino)-2-oxoethyl]-N-(4-methyl-2-pyridinyl)butanediamide
CID 3208472
N'-[2-(cyclohexylamino)-2-oxoethyl]-N-pyridin-2-yl-N'-[3-(trifluoromethyl)phenyl]butanediamide
CID 3204903
N'-(3-chloro-4-fluorophenyl)-N'-[2-(cyclohexylamino)-1-(4-fluorophenyl)-2-oxoethyl]-N-pyridin-2-ylpentanediamide
CID 3197214
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'-(4-ethylphenyl)-N-pyridin-2-ylpentanediamide
CID 3197396
N'-[2-(cyclohexylamino)-2-oxoethyl]-N'-(2-ethoxyphenyl)-N-pyridin-2-ylpentanediamide
CID 647847
2-(3-chloro-4-fluoro-N-[2-[(R)-[2-(4-methylanilino)-2-oxoethyl]sulfinyl]acetyl]anilino)-N-cyclohexylacetamide
CID 28625880
N'-[(1R)-1-(4-chlorophenyl)-2-(cyclohexylamino)-2-oxoethyl]-N'-(3-fluorophenyl)-N-pyridin-2-ylpentanediamide
CID 98102149
N-[1-[(3,4-dichlorophenyl)methyl]piperidin-4-yl]-N'-pyridin-2-ylbutanediamide
CID 20794188
N'-[(1S)-1-(4-chlorophenyl)-2-(cyclohexylamino)-2-oxoethyl]-N-pyridin-2-yl-N'-[3-(trifluoromethyl)phenyl]pentanediamide
CID 98101912
N'-[(1S)-1-(4-chlorophenyl)-2-(cyclohexylamino)-2-oxoethyl]-N'-[(4-fluorophenyl)methyl]-N-pyridin-2-ylpentanediamide
CID 98101924
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

Frequently Asked Questions

What is the IUPAC name of N'-(3-chloro-4-fluorophenyl)-N'-[2-(cyclohexylamino)-2-oxoethyl]-N-pyridin-2-ylbutanediamide?
The IUPAC name of N'-(3-chloro-4-fluorophenyl)-N'-[2-(cyclohexylamino)-2-oxoethyl]-N-pyridin-2-ylbutanediamide (CID 155902534) is N'-(3-chloro-4-fluorophenyl)-N'-[2-(cyclohexylamino)-2-oxoethyl]-N-pyridin-2-ylbutanediamide.
What is the SMILES notation for N'-(3-chloro-4-fluorophenyl)-N'-[2-(cyclohexylamino)-2-oxoethyl]-N-pyridin-2-ylbutanediamide?
The canonical SMILES for N'-(3-chloro-4-fluorophenyl)-N'-[2-(cyclohexylamino)-2-oxoethyl]-N-pyridin-2-ylbutanediamide is O=C(CCC(=O)N(CC(=O)NC1CCCCC1)c1ccc(F)c(Cl)c1)Nc1ccccn1.
What is the InChIKey of N'-(3-chloro-4-fluorophenyl)-N'-[2-(cyclohexylamino)-2-oxoethyl]-N-pyridin-2-ylbutanediamide?
The InChIKey is QXPHNDRZXLJTHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26ClFN4O3/c24-18-14-17(9-10-19(18)25)29(15-22(31)27-16-6-2-1-3-7-16)23(32)12-11-21(30)28-20-8-4-5-13-26-20/h4-5,8-10,13-14,16H,1-3,6-7,11-12,15H2,(H,27,31)(H,26,28,30).
What are the key properties of N'-(3-chloro-4-fluorophenyl)-N'-[2-(cyclohexylamino)-2-oxoethyl]-N-pyridin-2-ylbutanediamide?
N'-(3-chloro-4-fluorophenyl)-N'-[2-(cyclohexylamino)-2-oxoethyl]-N-pyridin-2-ylbutanediamide has a molecular weight of 460.94 g/mol, XLogP of 4.07, 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-pyridin-2-ylbutanediamide is sourced from PubChem (CID 155902534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).