3-chloro-N-[1-[(3R)-4-(4-fluoroanilino)-3-methyl-4-oxobutyl]cyclobutyl]-4-methylbenzamide

C23H26ClFN2O2 — CID 166896832

IUPAC3-chloro-N-[1-[(3R)-4-(4-fluoroanilino)-3-methyl-4-oxobutyl]cyclobutyl]-4-methylbenzamide
SMILESCc1ccc(C(=O)NC2(CC[C@@H](C)C(=O)Nc3ccc(F)cc3)CCC2)cc1Cl
InChIInChI=1S/C23H26ClFN2O2/c1-15-4-5-17(14-20(15)24)22(29)27-23(11-3-12-23)13-10-16(2)21(28)26-19-8-6-18(25)7-9-19/h4-9,14,16H,3,10-13H2,1-2H3,(H,26,28)(H,27,29)/t16-/m1/s1
InChIKeyGYSWCRMLWAWZKH-MRXNPFEDSA-N
MW416.92 g/mol
LogP5.50
Rot. Bonds7

About 3-chloro-N-[1-[(3R)-4-(4-fluoroanilino)-3-methyl-4-oxobutyl]cyclobutyl]-4-methylbenzamide

3-chloro-N-[1-[(3R)-4-(4-fluoroanilino)-3-methyl-4-oxobutyl]cyclobutyl]-4-methylbenzamide (PubChem CID 166896832) has the molecular formula C23H26ClFN2O2 and a molecular weight of 416.92 g/mol. Its IUPAC name is 3-chloro-N-[1-[(3R)-4-(4-fluoroanilino)-3-methyl-4-oxobutyl]cyclobutyl]-4-methylbenzamide.

Molecular Properties

Compound Name3-chloro-N-[1-[(3R)-4-(4-fluoroanilino)-3-methyl-4-oxobutyl]cyclobutyl]-4-methylbenzamide
PubChem CID166896832
Molecular FormulaC23H26ClFN2O2
Molecular Weight416.92 g/mol
Exact Mass416.17
IUPAC Name3-chloro-N-[1-[(3R)-4-(4-fluoroanilino)-3-methyl-4-oxobutyl]cyclobutyl]-4-methylbenzamide
SMILESCc1ccc(C(=O)NC2(CC[C@@H](C)C(=O)Nc3ccc(F)cc3)CCC2)cc1Cl
InChIInChI=1S/C23H26ClFN2O2/c1-15-4-5-17(14-20(15)24)22(29)27-23(11-3-12-23)13-10-16(2)21(28)26-19-8-6-18(25)7-9-19/h4-9,14,16H,3,10-13H2,1-2H3,(H,26,28)(H,27,29)/t16-/m1/s1
InChIKeyGYSWCRMLWAWZKH-MRXNPFEDSA-N
XLogP5.50
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.92
LogP ≤ 55.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

N-[(2S)-1-(3-chloro-4-methylanilino)-3-methyl-1-oxobutan-2-yl]-4-fluorobenzamide
CID 7610613
(2S)-N-(3-chloro-4-methylphenyl)-2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylpropanamide
CID 7730363
3-chloro-4-fluoro-N-[3-[(2S)-1-(4-fluoroanilino)-1-oxopropan-2-yl]-1-bicyclo[1.1.1]pentanyl]benzamide
CID 146198111
3-chloro-4-fluoro-N-[3-[1-(4-fluoroanilino)-1-oxopropan-2-yl]-1-bicyclo[1.1.1]pentanyl]benzamide
CID 146198112
4-chloro-N-(4-fluorophenyl)-3-methylbenzamide
CID 122630273
4-[(3-chloro-4-methylbenzoyl)amino]benzoic acid
CID 28914625
4-chloro-3-fluoro-N-[3-[(2S)-1-(4-fluoroanilino)-1-oxopropan-2-yl]-1-bicyclo[1.1.1]pentanyl]benzamide
CID 146198219
4-chloro-N-[1-(hydroxymethyl)cyclobutyl]-3-methylbenzamide
CID 115878155
3-chloro-N-[4-(hydroxymethyl)oxan-4-yl]-4-methylbenzamide
CID 103954122
(2S)-N-(4-fluorophenyl)-2-methylbutanamide
CID 838022
(2S)-N-(3-chloro-4-methylphenyl)-2-(4-fluorophenoxy)propanamide
CID 7734043
3-[(3-chloro-4-methylbenzoyl)amino]-2-methylpropanoic acid
CID 63194263

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[1-[(3R)-4-(4-fluoroanilino)-3-methyl-4-oxobutyl]cyclobutyl]-4-methylbenzamide?
The IUPAC name of 3-chloro-N-[1-[(3R)-4-(4-fluoroanilino)-3-methyl-4-oxobutyl]cyclobutyl]-4-methylbenzamide (CID 166896832) is 3-chloro-N-[1-[(3R)-4-(4-fluoroanilino)-3-methyl-4-oxobutyl]cyclobutyl]-4-methylbenzamide.
What is the SMILES notation for 3-chloro-N-[1-[(3R)-4-(4-fluoroanilino)-3-methyl-4-oxobutyl]cyclobutyl]-4-methylbenzamide?
The canonical SMILES for 3-chloro-N-[1-[(3R)-4-(4-fluoroanilino)-3-methyl-4-oxobutyl]cyclobutyl]-4-methylbenzamide is Cc1ccc(C(=O)NC2(CC[C@@H](C)C(=O)Nc3ccc(F)cc3)CCC2)cc1Cl.
What is the InChIKey of 3-chloro-N-[1-[(3R)-4-(4-fluoroanilino)-3-methyl-4-oxobutyl]cyclobutyl]-4-methylbenzamide?
The InChIKey is GYSWCRMLWAWZKH-MRXNPFEDSA-N. The full InChI is InChI=1S/C23H26ClFN2O2/c1-15-4-5-17(14-20(15)24)22(29)27-23(11-3-12-23)13-10-16(2)21(28)26-19-8-6-18(25)7-9-19/h4-9,14,16H,3,10-13H2,1-2H3,(H,26,28)(H,27,29)/t16-/m1/s1.
What are the key properties of 3-chloro-N-[1-[(3R)-4-(4-fluoroanilino)-3-methyl-4-oxobutyl]cyclobutyl]-4-methylbenzamide?
3-chloro-N-[1-[(3R)-4-(4-fluoroanilino)-3-methyl-4-oxobutyl]cyclobutyl]-4-methylbenzamide has a molecular weight of 416.92 g/mol, XLogP of 5.50, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[1-[(3R)-4-(4-fluoroanilino)-3-methyl-4-oxobutyl]cyclobutyl]-4-methylbenzamide is sourced from PubChem (CID 166896832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).