3-[4-[[[4-[2-(difluoromethoxy)phenyl]-3,5-dimethylphenyl]carbamoylamino]methyl]phenyl]propanoic acid

C26H26F2N2O4 — CID 138583970

IUPAC3-[4-[[[4-[2-(difluoromethoxy)phenyl]-3,5-dimethylphenyl]carbamoylamino]methyl]phenyl]propanoic acid
SMILESCc1cc(NC(=O)NCc2ccc(CCC(=O)O)cc2)cc(C)c1-c1ccccc1OC(F)F
InChIInChI=1S/C26H26F2N2O4/c1-16-13-20(14-17(2)24(16)21-5-3-4-6-22(21)34-25(27)28)30-26(33)29-15-19-9-7-18(8-10-19)11-12-23(31)32/h3-10,13-14,25H,11-12,15H2,1-2H3,(H,31,32)(H2,29,30,33)
InChIKeyCBGOQLRYUPZSJP-UHFFFAOYSA-N
MW468.50 g/mol
LogP5.91
Rot. Bonds9

About 3-[4-[[[4-[2-(difluoromethoxy)phenyl]-3,5-dimethylphenyl]carbamoylamino]methyl]phenyl]propanoic acid

3-[4-[[[4-[2-(difluoromethoxy)phenyl]-3,5-dimethylphenyl]carbamoylamino]methyl]phenyl]propanoic acid (PubChem CID 138583970) has the molecular formula C26H26F2N2O4 and a molecular weight of 468.50 g/mol. Its IUPAC name is 3-[4-[[[4-[2-(difluoromethoxy)phenyl]-3,5-dimethylphenyl]carbamoylamino]methyl]phenyl]propanoic acid.

Molecular Properties

Compound Name3-[4-[[[4-[2-(difluoromethoxy)phenyl]-3,5-dimethylphenyl]carbamoylamino]methyl]phenyl]propanoic acid
PubChem CID138583970
Molecular FormulaC26H26F2N2O4
Molecular Weight468.50 g/mol
Exact Mass468.19
IUPAC Name3-[4-[[[4-[2-(difluoromethoxy)phenyl]-3,5-dimethylphenyl]carbamoylamino]methyl]phenyl]propanoic acid
SMILESCc1cc(NC(=O)NCc2ccc(CCC(=O)O)cc2)cc(C)c1-c1ccccc1OC(F)F
InChIInChI=1S/C26H26F2N2O4/c1-16-13-20(14-17(2)24(16)21-5-3-4-6-22(21)34-25(27)28)30-26(33)29-15-19-9-7-18(8-10-19)11-12-23(31)32/h3-10,13-14,25H,11-12,15H2,1-2H3,(H,31,32)(H2,29,30,33)
InChIKeyCBGOQLRYUPZSJP-UHFFFAOYSA-N
XLogP5.91
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.50
LogP ≤ 55.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

3-[4-[[[3,5-dichloro-4-[2-(difluoromethoxy)phenyl]phenyl]carbamoylamino]methyl]phenyl]propanoic acid
CID 138583918
4-[4-[[[3,5-dichloro-4-[2-(difluoromethoxy)phenyl]phenyl]carbamoylamino]methyl]phenyl]butanoic acid
CID 138583980
2-[2-chloro-4-[[[3,5-dichloro-4-(2-methoxyphenyl)phenyl]carbamoylamino]methyl]phenyl]acetic acid;2-[4-[[[3,5-dichloro-4-(2-methoxyphenyl)phenyl]carbamoylamino]methyl]-2-fluorophenyl]acetic acid;2-[4-[[[3,5-dichloro-4-(2-methoxyphenyl)phenyl]carbamoylamino]methyl]-3-fluorophenyl]acetic acid;2-[4-[[[3,5-dichloro-4-(2-methoxyphenyl)phenyl]carbamoylamino]methyl]-3-methylphenyl]acetic acid;3-[4-[[[3,5-dichloro-4-(2-methoxyphenyl)phenyl]carbamoylamino]methyl]phenyl]propanoic acid;2-[4-[[[4-(2-methoxyphenyl)-3,5-dimethylphenyl]carbamoylamino]methyl]phenyl]acetic acid
CID 160840716
3-[4-[[[3-chloro-5-methyl-4-[2-(trifluoromethoxy)phenyl]phenyl]carbamoylamino]methyl]phenyl]propyl acetate
CID 138583969
1-[3-(difluoromethoxy)phenyl]-3-[[4-(difluoromethoxy)phenyl]methyl]urea
CID 55738771
1-(3-chloro-4-methylphenyl)-3-[[2-(difluoromethoxy)phenyl]methyl]urea
CID 24612567
2-[4-[[[3,5-dichloro-4-[2-(trifluoromethoxy)phenyl]phenyl]carbamoylamino]methyl]-3-methylphenyl]acetic acid
CID 138600520
3-[[4-(difluoromethoxy)phenyl]methylcarbamoylamino]-4-methyl-N-phenylbenzamide
CID 55738794
N-benzyl-3-[4-(difluoromethoxy)phenyl]propanamide
CID 86922848
N-[4-[[2-(difluoromethoxy)phenyl]methylcarbamoylamino]phenyl]-2-methylpropanamide
CID 86987896
1-[[2-(difluoromethoxy)phenyl]methyl]-3-[4-(4-ethylpiperazin-1-yl)-3-methylphenyl]urea
CID 47033178
3-[2-[2-(difluoromethoxy)phenyl]ethylcarbamoylamino]propanoic acid
CID 122011386

Frequently Asked Questions

What is the IUPAC name of 3-[4-[[[4-[2-(difluoromethoxy)phenyl]-3,5-dimethylphenyl]carbamoylamino]methyl]phenyl]propanoic acid?
The IUPAC name of 3-[4-[[[4-[2-(difluoromethoxy)phenyl]-3,5-dimethylphenyl]carbamoylamino]methyl]phenyl]propanoic acid (CID 138583970) is 3-[4-[[[4-[2-(difluoromethoxy)phenyl]-3,5-dimethylphenyl]carbamoylamino]methyl]phenyl]propanoic acid.
What is the SMILES notation for 3-[4-[[[4-[2-(difluoromethoxy)phenyl]-3,5-dimethylphenyl]carbamoylamino]methyl]phenyl]propanoic acid?
The canonical SMILES for 3-[4-[[[4-[2-(difluoromethoxy)phenyl]-3,5-dimethylphenyl]carbamoylamino]methyl]phenyl]propanoic acid is Cc1cc(NC(=O)NCc2ccc(CCC(=O)O)cc2)cc(C)c1-c1ccccc1OC(F)F.
What is the InChIKey of 3-[4-[[[4-[2-(difluoromethoxy)phenyl]-3,5-dimethylphenyl]carbamoylamino]methyl]phenyl]propanoic acid?
The InChIKey is CBGOQLRYUPZSJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26F2N2O4/c1-16-13-20(14-17(2)24(16)21-5-3-4-6-22(21)34-25(27)28)30-26(33)29-15-19-9-7-18(8-10-19)11-12-23(31)32/h3-10,13-14,25H,11-12,15H2,1-2H3,(H,31,32)(H2,29,30,33).
What are the key properties of 3-[4-[[[4-[2-(difluoromethoxy)phenyl]-3,5-dimethylphenyl]carbamoylamino]methyl]phenyl]propanoic acid?
3-[4-[[[4-[2-(difluoromethoxy)phenyl]-3,5-dimethylphenyl]carbamoylamino]methyl]phenyl]propanoic acid has a molecular weight of 468.50 g/mol, XLogP of 5.91, 9 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[[[4-[2-(difluoromethoxy)phenyl]-3,5-dimethylphenyl]carbamoylamino]methyl]phenyl]propanoic acid is sourced from PubChem (CID 138583970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).