3-[4-[2-[cyclopropylmethyl-[[4-(trifluoromethyl)phenyl]carbamoyl]amino]ethoxy]phenyl]-2-ethoxypropanoic acid

C25H29F3N2O5 — CID 22230776

IUPAC3-[4-[2-[cyclopropylmethyl-[[4-(trifluoromethyl)phenyl]carbamoyl]amino]ethoxy]phenyl]-2-ethoxypropanoic acid
SMILESCCOC(Cc1ccc(OCCN(CC2CC2)C(=O)Nc2ccc(C(F)(F)F)cc2)cc1)C(=O)O
InChIInChI=1S/C25H29F3N2O5/c1-2-34-22(23(31)32)15-17-5-11-21(12-6-17)35-14-13-30(16-18-3-4-18)24(33)29-20-9-7-19(8-10-20)25(26,27)28/h5-12,18,22H,2-4,13-16H2,1H3,(H,29,33)(H,31,32)
InChIKeyHOWGFMIUMHWFHP-UHFFFAOYSA-N
MW494.51 g/mol
LogP5.06
Rot. Bonds12

About 3-[4-[2-[cyclopropylmethyl-[[4-(trifluoromethyl)phenyl]carbamoyl]amino]ethoxy]phenyl]-2-ethoxypropanoic acid

3-[4-[2-[cyclopropylmethyl-[[4-(trifluoromethyl)phenyl]carbamoyl]amino]ethoxy]phenyl]-2-ethoxypropanoic acid (PubChem CID 22230776) has the molecular formula C25H29F3N2O5 and a molecular weight of 494.51 g/mol. Its IUPAC name is 3-[4-[2-[cyclopropylmethyl-[[4-(trifluoromethyl)phenyl]carbamoyl]amino]ethoxy]phenyl]-2-ethoxypropanoic acid.

Molecular Properties

Compound Name3-[4-[2-[cyclopropylmethyl-[[4-(trifluoromethyl)phenyl]carbamoyl]amino]ethoxy]phenyl]-2-ethoxypropanoic acid
PubChem CID22230776
Molecular FormulaC25H29F3N2O5
Molecular Weight494.51 g/mol
Exact Mass494.20
IUPAC Name3-[4-[2-[cyclopropylmethyl-[[4-(trifluoromethyl)phenyl]carbamoyl]amino]ethoxy]phenyl]-2-ethoxypropanoic acid
SMILESCCOC(Cc1ccc(OCCN(CC2CC2)C(=O)Nc2ccc(C(F)(F)F)cc2)cc1)C(=O)O
InChIInChI=1S/C25H29F3N2O5/c1-2-34-22(23(31)32)15-17-5-11-21(12-6-17)35-14-13-30(16-18-3-4-18)24(33)29-20-9-7-19(8-10-20)25(26,27)28/h5-12,18,22H,2-4,13-16H2,1H3,(H,29,33)(H,31,32)
InChIKeyHOWGFMIUMHWFHP-UHFFFAOYSA-N
XLogP5.06
TPSA88.10 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.51
LogP ≤ 55.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-[4-[2-[cyclopropylmethyl-[(4-methoxyphenyl)carbamoyl]amino]ethoxy]phenyl]-2-ethoxypropanoic acid
CID 22230111
3-[4-[2-[cyclopentylmethyl-[[4-(trifluoromethoxy)phenyl]carbamoyl]amino]ethoxy]phenyl]-2-ethoxypropanoic acid
CID 22233650
3-[4-[2-[cyclobutylmethyl-[(4-fluorophenyl)carbamoyl]amino]ethoxy]phenyl]-2-ethoxypropanoic acid
CID 22229525
3-[4-[2-[cyclobutylmethyl-[[3-(trifluoromethyl)phenyl]carbamoyl]amino]ethoxy]phenyl]-2-ethoxypropanoic acid
CID 22234376
2-ethoxy-3-[4-[2-[2-(1,1,2,2,3,3,3-heptafluoropropoxy)ethyl-[[4-(trifluoromethyl)phenyl]carbamoyl]amino]ethoxy]phenyl]propanoic acid
CID 22233794
3-[4-[2-[cyclobutylmethyl-[(3,4-difluorophenyl)carbamoyl]amino]ethoxy]phenyl]-2-ethoxypropanoic acid
CID 22230729
2-ethoxy-3-[4-[2-[3-[(4-fluorophenyl)methoxy]propyl-[[4-(trifluoromethyl)phenyl]carbamoyl]amino]ethoxy]phenyl]propanoic acid
CID 22230970
3-[4-[2-[3-(3,5-dichlorophenoxy)propyl-[[4-(trifluoromethyl)phenyl]carbamoyl]amino]ethoxy]phenyl]-2-ethoxypropanoic acid
CID 22234463
3-[4-[2-[cyclopentylmethyl-[(4-nitrophenyl)carbamoyl]amino]ethoxy]phenyl]-2-ethoxypropanoic acid
CID 22234379
2-ethoxy-3-[4-[2-[3-phenylsulfanylpropyl-[[4-(trifluoromethyl)phenyl]carbamoyl]amino]ethoxy]phenyl]propanoic acid
CID 22233456
3-[4-[2-[cyclobutylmethyl(propan-2-ylcarbamoyl)amino]ethoxy]phenyl]-2-ethoxypropanoic acid
CID 22234546
2-ethoxy-3-[4-[2-[(4-fluorophenyl)carbamoyl-[3-(2,2,2-trifluoroethoxy)propyl]amino]ethoxy]phenyl]propanoic acid
CID 22231248

Frequently Asked Questions

What is the IUPAC name of 3-[4-[2-[cyclopropylmethyl-[[4-(trifluoromethyl)phenyl]carbamoyl]amino]ethoxy]phenyl]-2-ethoxypropanoic acid?
The IUPAC name of 3-[4-[2-[cyclopropylmethyl-[[4-(trifluoromethyl)phenyl]carbamoyl]amino]ethoxy]phenyl]-2-ethoxypropanoic acid (CID 22230776) is 3-[4-[2-[cyclopropylmethyl-[[4-(trifluoromethyl)phenyl]carbamoyl]amino]ethoxy]phenyl]-2-ethoxypropanoic acid.
What is the SMILES notation for 3-[4-[2-[cyclopropylmethyl-[[4-(trifluoromethyl)phenyl]carbamoyl]amino]ethoxy]phenyl]-2-ethoxypropanoic acid?
The canonical SMILES for 3-[4-[2-[cyclopropylmethyl-[[4-(trifluoromethyl)phenyl]carbamoyl]amino]ethoxy]phenyl]-2-ethoxypropanoic acid is CCOC(Cc1ccc(OCCN(CC2CC2)C(=O)Nc2ccc(C(F)(F)F)cc2)cc1)C(=O)O.
What is the InChIKey of 3-[4-[2-[cyclopropylmethyl-[[4-(trifluoromethyl)phenyl]carbamoyl]amino]ethoxy]phenyl]-2-ethoxypropanoic acid?
The InChIKey is HOWGFMIUMHWFHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29F3N2O5/c1-2-34-22(23(31)32)15-17-5-11-21(12-6-17)35-14-13-30(16-18-3-4-18)24(33)29-20-9-7-19(8-10-20)25(26,27)28/h5-12,18,22H,2-4,13-16H2,1H3,(H,29,33)(H,31,32).
What are the key properties of 3-[4-[2-[cyclopropylmethyl-[[4-(trifluoromethyl)phenyl]carbamoyl]amino]ethoxy]phenyl]-2-ethoxypropanoic acid?
3-[4-[2-[cyclopropylmethyl-[[4-(trifluoromethyl)phenyl]carbamoyl]amino]ethoxy]phenyl]-2-ethoxypropanoic acid has a molecular weight of 494.51 g/mol, XLogP of 5.06, 12 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[2-[cyclopropylmethyl-[[4-(trifluoromethyl)phenyl]carbamoyl]amino]ethoxy]phenyl]-2-ethoxypropanoic acid is sourced from PubChem (CID 22230776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).