N-butan-2-yl-2-[[2-(2-chloro-6-fluorophenyl)acetyl]-[(4-chlorophenyl)methyl]amino]-3-phenylpropanamide

C28H29Cl2FN2O2 — CID 133233824

IUPACN-butan-2-yl-2-[[2-(2-chloro-6-fluorophenyl)acetyl]-[(4-chlorophenyl)methyl]amino]-3-phenylpropanamide
SMILESCCC(C)NC(=O)C(Cc1ccccc1)N(Cc1ccc(Cl)cc1)C(=O)Cc1c(F)cccc1Cl
InChIInChI=1S/C28H29Cl2FN2O2/c1-3-19(2)32-28(35)26(16-20-8-5-4-6-9-20)33(18-21-12-14-22(29)15-13-21)27(34)17-23-24(30)10-7-11-25(23)31/h4-15,19,26H,3,16-18H2,1-2H3,(H,32,35)
InChIKeyGAASGLVEYXIPOW-UHFFFAOYSA-N
MW515.46 g/mol
LogP6.23
Rot. Bonds10

About N-butan-2-yl-2-[[2-(2-chloro-6-fluorophenyl)acetyl]-[(4-chlorophenyl)methyl]amino]-3-phenylpropanamide

N-butan-2-yl-2-[[2-(2-chloro-6-fluorophenyl)acetyl]-[(4-chlorophenyl)methyl]amino]-3-phenylpropanamide (PubChem CID 133233824) has the molecular formula C28H29Cl2FN2O2 and a molecular weight of 515.46 g/mol. Its IUPAC name is N-butan-2-yl-2-[[2-(2-chloro-6-fluorophenyl)acetyl]-[(4-chlorophenyl)methyl]amino]-3-phenylpropanamide.

Molecular Properties

Compound NameN-butan-2-yl-2-[[2-(2-chloro-6-fluorophenyl)acetyl]-[(4-chlorophenyl)methyl]amino]-3-phenylpropanamide
PubChem CID133233824
Molecular FormulaC28H29Cl2FN2O2
Molecular Weight515.46 g/mol
Exact Mass514.16
IUPAC NameN-butan-2-yl-2-[[2-(2-chloro-6-fluorophenyl)acetyl]-[(4-chlorophenyl)methyl]amino]-3-phenylpropanamide
SMILESCCC(C)NC(=O)C(Cc1ccccc1)N(Cc1ccc(Cl)cc1)C(=O)Cc1c(F)cccc1Cl
InChIInChI=1S/C28H29Cl2FN2O2/c1-3-19(2)32-28(35)26(16-20-8-5-4-6-9-20)33(18-21-12-14-22(29)15-13-21)27(34)17-23-24(30)10-7-11-25(23)31/h4-15,19,26H,3,16-18H2,1-2H3,(H,32,35)
InChIKeyGAASGLVEYXIPOW-UHFFFAOYSA-N
XLogP6.23
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.46
LogP ≤ 56.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-butan-2-yl-2-[[2-(2-chloro-6-fluorophenyl)acetyl]-[(4-fluorophenyl)methyl]amino]-3-phenylpropanamide
CID 133228414
N-butan-2-yl-2-[[2-(2-chloro-6-fluorophenyl)acetyl]-[(2-chlorophenyl)methyl]amino]-3-phenylpropanamide
CID 133221141
(2R)-2-[benzyl-[2-(2-chloro-6-fluorophenyl)acetyl]amino]-N-[(2R)-butan-2-yl]butanamide
CID 100653599
N-butan-2-yl-2-[[2-(2,6-dichlorophenyl)acetyl]-[(4-fluorophenyl)methyl]amino]-3-phenylpropanamide
CID 133228415
(2R)-2-[[2-(2-chloro-6-fluorophenyl)acetyl]-[(2,6-dichlorophenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide
CID 100545808
2-[[2-(2-chloro-6-fluorophenyl)acetyl]-[(2,6-dichlorophenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide
CID 133154168
(2S)-N-[(2R)-butan-2-yl]-2-[(4-chlorophenyl)methyl-[2-(2,6-dichlorophenyl)acetyl]amino]butanamide
CID 100708371
N-butan-2-yl-2-[(4-chlorophenyl)methyl-[2-(2,4-dichlorophenyl)acetyl]amino]-3-phenylpropanamide
CID 133233821
N-butan-2-yl-2-[(4-chlorophenyl)methyl-[2-(2-methylphenyl)acetyl]amino]-3-phenylpropanamide
CID 133233826
(2R)-N-[(2R)-butan-2-yl]-2-[[2-(2-chloro-6-fluorophenyl)acetyl]-[(2-chlorophenyl)methyl]amino]butanamide
CID 100698102
(2S)-N-[(2S)-butan-2-yl]-2-[[2-(2-chloro-6-fluorophenyl)acetyl]-[(2-chlorophenyl)methyl]amino]butanamide
CID 100698139
N-butan-2-yl-2-[[2-(2,6-dichlorophenyl)acetyl]-[(3-methylphenyl)methyl]amino]-3-phenylpropanamide
CID 133227734

Frequently Asked Questions

What is the IUPAC name of N-butan-2-yl-2-[[2-(2-chloro-6-fluorophenyl)acetyl]-[(4-chlorophenyl)methyl]amino]-3-phenylpropanamide?
The IUPAC name of N-butan-2-yl-2-[[2-(2-chloro-6-fluorophenyl)acetyl]-[(4-chlorophenyl)methyl]amino]-3-phenylpropanamide (CID 133233824) is N-butan-2-yl-2-[[2-(2-chloro-6-fluorophenyl)acetyl]-[(4-chlorophenyl)methyl]amino]-3-phenylpropanamide.
What is the SMILES notation for N-butan-2-yl-2-[[2-(2-chloro-6-fluorophenyl)acetyl]-[(4-chlorophenyl)methyl]amino]-3-phenylpropanamide?
The canonical SMILES for N-butan-2-yl-2-[[2-(2-chloro-6-fluorophenyl)acetyl]-[(4-chlorophenyl)methyl]amino]-3-phenylpropanamide is CCC(C)NC(=O)C(Cc1ccccc1)N(Cc1ccc(Cl)cc1)C(=O)Cc1c(F)cccc1Cl.
What is the InChIKey of N-butan-2-yl-2-[[2-(2-chloro-6-fluorophenyl)acetyl]-[(4-chlorophenyl)methyl]amino]-3-phenylpropanamide?
The InChIKey is GAASGLVEYXIPOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29Cl2FN2O2/c1-3-19(2)32-28(35)26(16-20-8-5-4-6-9-20)33(18-21-12-14-22(29)15-13-21)27(34)17-23-24(30)10-7-11-25(23)31/h4-15,19,26H,3,16-18H2,1-2H3,(H,32,35).
What are the key properties of N-butan-2-yl-2-[[2-(2-chloro-6-fluorophenyl)acetyl]-[(4-chlorophenyl)methyl]amino]-3-phenylpropanamide?
N-butan-2-yl-2-[[2-(2-chloro-6-fluorophenyl)acetyl]-[(4-chlorophenyl)methyl]amino]-3-phenylpropanamide has a molecular weight of 515.46 g/mol, XLogP of 6.23, 10 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-butan-2-yl-2-[[2-(2-chloro-6-fluorophenyl)acetyl]-[(4-chlorophenyl)methyl]amino]-3-phenylpropanamide is sourced from PubChem (CID 133233824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).