N-tert-butyl-2-[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]-[(2-fluorophenyl)methyl]amino]propanamide

C24H30ClFN2O3 — CID 133259636

IUPACN-tert-butyl-2-[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]-[(2-fluorophenyl)methyl]amino]propanamide
SMILESCc1cc(OCC(=O)N(Cc2ccccc2F)C(C)C(=O)NC(C)(C)C)cc(C)c1Cl
InChIInChI=1S/C24H30ClFN2O3/c1-15-11-19(12-16(2)22(15)25)31-14-21(29)28(13-18-9-7-8-10-20(18)26)17(3)23(30)27-24(4,5)6/h7-12,17H,13-14H2,1-6H3,(H,27,30)
InChIKeyPNDJSMSCKRCFRC-UHFFFAOYSA-N
MW448.97 g/mol
LogP4.81
Rot. Bonds7

About N-tert-butyl-2-[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]-[(2-fluorophenyl)methyl]amino]propanamide

N-tert-butyl-2-[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]-[(2-fluorophenyl)methyl]amino]propanamide (PubChem CID 133259636) has the molecular formula C24H30ClFN2O3 and a molecular weight of 448.97 g/mol. Its IUPAC name is N-tert-butyl-2-[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]-[(2-fluorophenyl)methyl]amino]propanamide.

Molecular Properties

Compound NameN-tert-butyl-2-[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]-[(2-fluorophenyl)methyl]amino]propanamide
PubChem CID133259636
Molecular FormulaC24H30ClFN2O3
Molecular Weight448.97 g/mol
Exact Mass448.19
IUPAC NameN-tert-butyl-2-[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]-[(2-fluorophenyl)methyl]amino]propanamide
SMILESCc1cc(OCC(=O)N(Cc2ccccc2F)C(C)C(=O)NC(C)(C)C)cc(C)c1Cl
InChIInChI=1S/C24H30ClFN2O3/c1-15-11-19(12-16(2)22(15)25)31-14-21(29)28(13-18-9-7-8-10-20(18)26)17(3)23(30)27-24(4,5)6/h7-12,17H,13-14H2,1-6H3,(H,27,30)
InChIKeyPNDJSMSCKRCFRC-UHFFFAOYSA-N
XLogP4.81
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.97
LogP ≤ 54.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]-[(2-fluorophenyl)methyl]amino]-N-propan-2-ylpropanamide
CID 133236106
N-tert-butyl-2-[[2-(3,5-dimethoxyphenoxy)acetyl]-[(2-fluorophenyl)methyl]amino]propanamide
CID 133153837
(2R)-2-[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]-[(2-fluorophenyl)methyl]amino]-N-(2-methylpropyl)propanamide
CID 100723367
(2R)-2-[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]-[(2-fluorophenyl)methyl]amino]-N-cyclohexylpropanamide
CID 100558101
2-[[2-(2-bromo-4-chlorophenoxy)acetyl]-[(2-fluorophenyl)methyl]amino]-N-tert-butylpropanamide
CID 133145707
N-tert-butyl-2-[[2-(4-chlorophenoxy)acetyl]-[(2-methylphenyl)methyl]amino]propanamide
CID 132708564
N-tert-butyl-2-[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]-[(3-chlorophenyl)methyl]amino]propanamide
CID 133234180
N-tert-butyl-2-[(2-chlorophenyl)methyl-[2-(3,4-dimethylphenoxy)acetyl]amino]propanamide
CID 132711807
2-[(4-bromophenyl)methyl-[2-(4-chloro-3,5-dimethylphenoxy)acetyl]amino]-N-tert-butylpropanamide
CID 133146340
N-tert-butyl-2-[[2-(3,5-dimethoxyphenoxy)acetyl]-[(2-methylphenyl)methyl]amino]propanamide
CID 132714680
N-tert-butyl-2-[(2-chlorophenyl)methyl-[2-(4-fluorophenoxy)acetyl]amino]propanamide
CID 132709165
2-[[2-(4-bromo-3,5-dimethylphenoxy)acetyl]-[(2-fluorophenyl)methyl]amino]-N-methylpropanamide
CID 132612983

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-2-[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]-[(2-fluorophenyl)methyl]amino]propanamide?
The IUPAC name of N-tert-butyl-2-[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]-[(2-fluorophenyl)methyl]amino]propanamide (CID 133259636) is N-tert-butyl-2-[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]-[(2-fluorophenyl)methyl]amino]propanamide.
What is the SMILES notation for N-tert-butyl-2-[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]-[(2-fluorophenyl)methyl]amino]propanamide?
The canonical SMILES for N-tert-butyl-2-[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]-[(2-fluorophenyl)methyl]amino]propanamide is Cc1cc(OCC(=O)N(Cc2ccccc2F)C(C)C(=O)NC(C)(C)C)cc(C)c1Cl.
What is the InChIKey of N-tert-butyl-2-[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]-[(2-fluorophenyl)methyl]amino]propanamide?
The InChIKey is PNDJSMSCKRCFRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30ClFN2O3/c1-15-11-19(12-16(2)22(15)25)31-14-21(29)28(13-18-9-7-8-10-20(18)26)17(3)23(30)27-24(4,5)6/h7-12,17H,13-14H2,1-6H3,(H,27,30).
What are the key properties of N-tert-butyl-2-[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]-[(2-fluorophenyl)methyl]amino]propanamide?
N-tert-butyl-2-[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]-[(2-fluorophenyl)methyl]amino]propanamide has a molecular weight of 448.97 g/mol, XLogP of 4.81, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-2-[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]-[(2-fluorophenyl)methyl]amino]propanamide is sourced from PubChem (CID 133259636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).