N-tert-butyl-2-[[2-(2-chloro-6-fluorophenyl)acetyl]-[(4-methylphenyl)methyl]amino]-3-phenylpropanamide

C29H32ClFN2O2 — CID 133147738

IUPACN-tert-butyl-2-[[2-(2-chloro-6-fluorophenyl)acetyl]-[(4-methylphenyl)methyl]amino]-3-phenylpropanamide
SMILESCc1ccc(CN(C(=O)Cc2c(F)cccc2Cl)C(Cc2ccccc2)C(=O)NC(C)(C)C)cc1
InChIInChI=1S/C29H32ClFN2O2/c1-20-13-15-22(16-14-20)19-33(27(34)18-23-24(30)11-8-12-25(23)31)26(28(35)32-29(2,3)4)17-21-9-6-5-7-10-21/h5-16,26H,17-19H2,1-4H3,(H,32,35)
InChIKeySXLHORPATXRRRR-UHFFFAOYSA-N
MW495.04 g/mol
LogP5.88
Rot. Bonds8

About N-tert-butyl-2-[[2-(2-chloro-6-fluorophenyl)acetyl]-[(4-methylphenyl)methyl]amino]-3-phenylpropanamide

N-tert-butyl-2-[[2-(2-chloro-6-fluorophenyl)acetyl]-[(4-methylphenyl)methyl]amino]-3-phenylpropanamide (PubChem CID 133147738) has the molecular formula C29H32ClFN2O2 and a molecular weight of 495.04 g/mol. Its IUPAC name is N-tert-butyl-2-[[2-(2-chloro-6-fluorophenyl)acetyl]-[(4-methylphenyl)methyl]amino]-3-phenylpropanamide.

Molecular Properties

Compound NameN-tert-butyl-2-[[2-(2-chloro-6-fluorophenyl)acetyl]-[(4-methylphenyl)methyl]amino]-3-phenylpropanamide
PubChem CID133147738
Molecular FormulaC29H32ClFN2O2
Molecular Weight495.04 g/mol
Exact Mass494.21
IUPAC NameN-tert-butyl-2-[[2-(2-chloro-6-fluorophenyl)acetyl]-[(4-methylphenyl)methyl]amino]-3-phenylpropanamide
SMILESCc1ccc(CN(C(=O)Cc2c(F)cccc2Cl)C(Cc2ccccc2)C(=O)NC(C)(C)C)cc1
InChIInChI=1S/C29H32ClFN2O2/c1-20-13-15-22(16-14-20)19-33(27(34)18-23-24(30)11-8-12-25(23)31)26(28(35)32-29(2,3)4)17-21-9-6-5-7-10-21/h5-16,26H,17-19H2,1-4H3,(H,32,35)
InChIKeySXLHORPATXRRRR-UHFFFAOYSA-N
XLogP5.88
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.04
LogP ≤ 55.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-tert-butyl-2-[[2-(2-chloro-6-fluorophenyl)acetyl]-[(3,4-dichlorophenyl)methyl]amino]-3-phenylpropanamide
CID 133193691
N-tert-butyl-2-[(2,6-dichlorophenyl)methyl-[2-(4-fluorophenyl)acetyl]amino]-3-phenylpropanamide
CID 133193231
N-tert-butyl-2-[[2-(2,6-dichlorophenyl)acetyl]-[(4-methylphenyl)methyl]amino]butanamide
CID 132716713
N-tert-butyl-2-[(2,6-dichlorophenyl)methyl-[3-(4-methylphenyl)propanoyl]amino]-3-phenylpropanamide
CID 133194078
(2S)-2-[[2-(2-chloro-6-fluorophenyl)acetyl]-[(3-methylphenyl)methyl]amino]-N-methyl-3-phenylpropanamide
CID 100682591
N-butan-2-yl-2-[[2-(2-chloro-6-fluorophenyl)acetyl]-[(4-chlorophenyl)methyl]amino]-3-phenylpropanamide
CID 133233824
(2R)-2-[[2-(2-chloro-6-fluorophenyl)acetyl]-[(4-chlorophenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide
CID 100508738
N-tert-butyl-2-[[2-(4-chlorophenoxy)acetyl]-[(4-methylphenyl)methyl]amino]-3-phenylpropanamide
CID 133147414
(2S)-N-butyl-2-[[2-(2-chloro-6-fluorophenyl)acetyl]-[(2,6-dichlorophenyl)methyl]amino]-3-phenylpropanamide
CID 100706250
N-butyl-2-[[2-(2-chloro-6-fluorophenyl)acetyl]-[(2,6-dichlorophenyl)methyl]amino]-3-phenylpropanamide
CID 133204493
N-tert-butyl-2-[(2,6-dichlorophenyl)methyl-[2-[(2-fluorophenyl)methylsulfanyl]acetyl]amino]-3-phenylpropanamide
CID 133194175
2-[(4-bromophenyl)methyl-[2-(2-chloro-6-fluorophenyl)acetyl]amino]-N-butyl-3-phenylpropanamide
CID 133206643

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-2-[[2-(2-chloro-6-fluorophenyl)acetyl]-[(4-methylphenyl)methyl]amino]-3-phenylpropanamide?
The IUPAC name of N-tert-butyl-2-[[2-(2-chloro-6-fluorophenyl)acetyl]-[(4-methylphenyl)methyl]amino]-3-phenylpropanamide (CID 133147738) is N-tert-butyl-2-[[2-(2-chloro-6-fluorophenyl)acetyl]-[(4-methylphenyl)methyl]amino]-3-phenylpropanamide.
What is the SMILES notation for N-tert-butyl-2-[[2-(2-chloro-6-fluorophenyl)acetyl]-[(4-methylphenyl)methyl]amino]-3-phenylpropanamide?
The canonical SMILES for N-tert-butyl-2-[[2-(2-chloro-6-fluorophenyl)acetyl]-[(4-methylphenyl)methyl]amino]-3-phenylpropanamide is Cc1ccc(CN(C(=O)Cc2c(F)cccc2Cl)C(Cc2ccccc2)C(=O)NC(C)(C)C)cc1.
What is the InChIKey of N-tert-butyl-2-[[2-(2-chloro-6-fluorophenyl)acetyl]-[(4-methylphenyl)methyl]amino]-3-phenylpropanamide?
The InChIKey is SXLHORPATXRRRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32ClFN2O2/c1-20-13-15-22(16-14-20)19-33(27(34)18-23-24(30)11-8-12-25(23)31)26(28(35)32-29(2,3)4)17-21-9-6-5-7-10-21/h5-16,26H,17-19H2,1-4H3,(H,32,35).
What are the key properties of N-tert-butyl-2-[[2-(2-chloro-6-fluorophenyl)acetyl]-[(4-methylphenyl)methyl]amino]-3-phenylpropanamide?
N-tert-butyl-2-[[2-(2-chloro-6-fluorophenyl)acetyl]-[(4-methylphenyl)methyl]amino]-3-phenylpropanamide has a molecular weight of 495.04 g/mol, XLogP of 5.88, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-2-[[2-(2-chloro-6-fluorophenyl)acetyl]-[(4-methylphenyl)methyl]amino]-3-phenylpropanamide is sourced from PubChem (CID 133147738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).