2-[[4-methoxy-3-[[4-(trifluoromethoxy)phenyl]methylcarbamoyl]phenyl]methyl]butanoic acid

C21H22F3NO5 — CID 10432525

IUPAC2-[[4-methoxy-3-[[4-(trifluoromethoxy)phenyl]methylcarbamoyl]phenyl]methyl]butanoic acid
SMILESCCC(Cc1ccc(OC)c(C(=O)NCc2ccc(OC(F)(F)F)cc2)c1)C(=O)O
InChIInChI=1S/C21H22F3NO5/c1-3-15(20(27)28)10-14-6-9-18(29-2)17(11-14)19(26)25-12-13-4-7-16(8-5-13)30-21(22,23)24/h4-9,11,15H,3,10,12H2,1-2H3,(H,25,26)(H,27,28)
InChIKeyZIUZYSIAUTXUHH-UHFFFAOYSA-N
MW425.40 g/mol
LogP4.18
Rot. Bonds9

About 2-[[4-methoxy-3-[[4-(trifluoromethoxy)phenyl]methylcarbamoyl]phenyl]methyl]butanoic acid

2-[[4-methoxy-3-[[4-(trifluoromethoxy)phenyl]methylcarbamoyl]phenyl]methyl]butanoic acid (PubChem CID 10432525) has the molecular formula C21H22F3NO5 and a molecular weight of 425.40 g/mol. Its IUPAC name is 2-[[4-methoxy-3-[[4-(trifluoromethoxy)phenyl]methylcarbamoyl]phenyl]methyl]butanoic acid.

Molecular Properties

Compound Name2-[[4-methoxy-3-[[4-(trifluoromethoxy)phenyl]methylcarbamoyl]phenyl]methyl]butanoic acid
PubChem CID10432525
Molecular FormulaC21H22F3NO5
Molecular Weight425.40 g/mol
Exact Mass425.15
IUPAC Name2-[[4-methoxy-3-[[4-(trifluoromethoxy)phenyl]methylcarbamoyl]phenyl]methyl]butanoic acid
SMILESCCC(Cc1ccc(OC)c(C(=O)NCc2ccc(OC(F)(F)F)cc2)c1)C(=O)O
InChIInChI=1S/C21H22F3NO5/c1-3-15(20(27)28)10-14-6-9-18(29-2)17(11-14)19(26)25-12-13-4-7-16(8-5-13)30-21(22,23)24/h4-9,11,15H,3,10,12H2,1-2H3,(H,25,26)(H,27,28)
InChIKeyZIUZYSIAUTXUHH-UHFFFAOYSA-N
XLogP4.18
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.40
LogP ≤ 54.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 2-[[4-methoxy-3-[[4-(trifluoromethoxy)phenyl]methylcarbamoyl]phenyl]methyl]butanoic acid with MolForge

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Related Compounds

Krp-101
CID 9825046
(2s)-2-{4-Butoxy-3-[({[2-Fluoro-4-(Trifluoromethyl)phenyl]carbonyl}amino)methyl]benzyl}butanoic Acid
CID 16220190
(2S)-2-{3-[({[2-fluoro-4-(trifluoromethyl)phenyl]carbonyl}amino)methyl]-4-methoxybenzyl}butanoic acid
CID 11711595
2-methoxy-N-[(1-phenylcyclopentyl)methyl]benzamide
CID 808577
2-[(2-Methoxyphenyl)formamido]acetic acid
CID 791250
2-Methoxy-N-(3-methyl-2-phenyl-butyl)-benzamide
CID 44270882
3-[2-[({3-Methyl-1-[3-(trifluoromethyl)phenyl]butyl}-amino)carbonyl]-4-(phenoxymethyl)phenyl]propanoic acid
CID 23017610
3-[2-[({3-Methyl-1-[4-(trifluoromethyl)phenyl]butyl}-amino)carbonyl]-4-(phenoxymethyl)phenyl]propanoic acid
CID 23017621
2-Methoxy-N-(phenylmethyl)benzamide
CID 700577
4-isopropyl-N-(4-methoxybenzyl)benzamide
CID 897223
N-(4-methoxybenzyl)-3-methylbenzamide
CID 710446
Methyl N-[(2',4'-difluoro-4-hydroxy-5-iodobiphenyl-3-YL)carbonyl]-beta-alaninate
CID 25150855

Frequently Asked Questions

What is the IUPAC name of 2-[[4-methoxy-3-[[4-(trifluoromethoxy)phenyl]methylcarbamoyl]phenyl]methyl]butanoic acid?
The IUPAC name of 2-[[4-methoxy-3-[[4-(trifluoromethoxy)phenyl]methylcarbamoyl]phenyl]methyl]butanoic acid (CID 10432525) is 2-[[4-methoxy-3-[[4-(trifluoromethoxy)phenyl]methylcarbamoyl]phenyl]methyl]butanoic acid.
What is the SMILES notation for 2-[[4-methoxy-3-[[4-(trifluoromethoxy)phenyl]methylcarbamoyl]phenyl]methyl]butanoic acid?
The canonical SMILES for 2-[[4-methoxy-3-[[4-(trifluoromethoxy)phenyl]methylcarbamoyl]phenyl]methyl]butanoic acid is CCC(Cc1ccc(OC)c(C(=O)NCc2ccc(OC(F)(F)F)cc2)c1)C(=O)O.
What is the InChIKey of 2-[[4-methoxy-3-[[4-(trifluoromethoxy)phenyl]methylcarbamoyl]phenyl]methyl]butanoic acid?
The InChIKey is ZIUZYSIAUTXUHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22F3NO5/c1-3-15(20(27)28)10-14-6-9-18(29-2)17(11-14)19(26)25-12-13-4-7-16(8-5-13)30-21(22,23)24/h4-9,11,15H,3,10,12H2,1-2H3,(H,25,26)(H,27,28).
What are the key properties of 2-[[4-methoxy-3-[[4-(trifluoromethoxy)phenyl]methylcarbamoyl]phenyl]methyl]butanoic acid?
2-[[4-methoxy-3-[[4-(trifluoromethoxy)phenyl]methylcarbamoyl]phenyl]methyl]butanoic acid has a molecular weight of 425.40 g/mol, XLogP of 4.18, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-methoxy-3-[[4-(trifluoromethoxy)phenyl]methylcarbamoyl]phenyl]methyl]butanoic acid is sourced from PubChem (CID 10432525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).