(2R)-2-[3-[2-[heptyl-[[4-(trifluoromethoxy)phenyl]carbamoyl]amino]ethyl]phenoxy]-2-methylbutanoic acid

C28H37F3N2O5 — CID 10280378

IUPAC(2R)-2-[3-[2-[heptyl-[[4-(trifluoromethoxy)phenyl]carbamoyl]amino]ethyl]phenoxy]-2-methylbutanoic acid
SMILESCCCCCCCN(CCc1cccc(O[C@](C)(CC)C(=O)O)c1)C(=O)Nc1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C28H37F3N2O5/c1-4-6-7-8-9-18-33(26(36)32-22-13-15-23(16-14-22)38-28(29,30)31)19-17-21-11-10-12-24(20-21)37-27(3,5-2)25(34)35/h10-16,20H,4-9,17-19H2,1-3H3,(H,32,36)(H,34,35)/t27-/m1/s1
InChIKeyRGBIXKYBVMVESU-HHHXNRCGSA-N
MW538.61 g/mol
LogP7.26
Rot. Bonds15

About (2R)-2-[3-[2-[heptyl-[[4-(trifluoromethoxy)phenyl]carbamoyl]amino]ethyl]phenoxy]-2-methylbutanoic acid

(2R)-2-[3-[2-[heptyl-[[4-(trifluoromethoxy)phenyl]carbamoyl]amino]ethyl]phenoxy]-2-methylbutanoic acid (PubChem CID 10280378) has the molecular formula C28H37F3N2O5 and a molecular weight of 538.61 g/mol. Its IUPAC name is (2R)-2-[3-[2-[heptyl-[[4-(trifluoromethoxy)phenyl]carbamoyl]amino]ethyl]phenoxy]-2-methylbutanoic acid.

Molecular Properties

Compound Name(2R)-2-[3-[2-[heptyl-[[4-(trifluoromethoxy)phenyl]carbamoyl]amino]ethyl]phenoxy]-2-methylbutanoic acid
PubChem CID10280378
Molecular FormulaC28H37F3N2O5
Molecular Weight538.61 g/mol
Exact Mass538.27
IUPAC Name(2R)-2-[3-[2-[heptyl-[[4-(trifluoromethoxy)phenyl]carbamoyl]amino]ethyl]phenoxy]-2-methylbutanoic acid
SMILESCCCCCCCN(CCc1cccc(O[C@](C)(CC)C(=O)O)c1)C(=O)Nc1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C28H37F3N2O5/c1-4-6-7-8-9-18-33(26(36)32-22-13-15-23(16-14-22)38-28(29,30)31)19-17-21-11-10-12-24(20-21)37-27(3,5-2)25(34)35/h10-16,20H,4-9,17-19H2,1-3H3,(H,32,36)(H,34,35)/t27-/m1/s1
InChIKeyRGBIXKYBVMVESU-HHHXNRCGSA-N
XLogP7.26
TPSA88.10 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.61
LogP ≤ 57.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-[3-[2-[heptyl-[2-(3-methoxyphenyl)acetyl]amino]ethyl]phenoxy]-2-methylbutanoic acid
CID 57438347
(2R)-2-ethoxy-3-[4-[2-[heptyl-[[4-(trifluoromethoxy)phenyl]carbamoyl]amino]ethyl]phenyl]propanoic acid
CID 10302325
(2S)-3-[4-[3-[benzyl-[(4-butylphenyl)carbamoyl]amino]propoxy]phenyl]-2-methyl-2-phenoxypropanoic acid
CID 58582500
(2S)-2-methyl-2-phenoxy-3-[4-[3-[(4-phenylphenyl)carbamoyl-propylamino]propoxy]phenyl]propanoic acid
CID 58582530
1-benzyl-1-(4-methoxybutyl)-3-[3-(trifluoromethoxy)phenyl]urea
CID 47490280
1-butyl-3-(trifluoromethoxy)benzene
CID 57030134
3-[4-[3-[benzyl(phenylcarbamoyl)amino]propoxy]phenyl]-2-methyl-2-phenoxypropanoic acid
CID 23590899
2-[4-[2-[heptyl-[(2,4,6-trimethoxyphenyl)carbamoyl]amino]ethyl]phenoxy]-2-methylpropanoic acid
CID 22924186
2-[4-[3-[(2,6-dimethoxyphenyl)carbamoyl-heptylamino]propyl]phenoxy]-2-methylpropanoic acid
CID 67686088
2-ethoxy-3-[4-[2-[3-phenoxypropyl-[[4-(trifluoromethoxy)phenyl]carbamoyl]amino]ethoxy]phenyl]propanoic acid
CID 22229480
1-heptyl-3-(1,1,2,2-tetrafluoroethoxy)benzene
CID 59545774
N-[4-[[3-(trifluoromethoxy)phenyl]methylamino]phenyl]acetamide
CID 73253844

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[3-[2-[heptyl-[[4-(trifluoromethoxy)phenyl]carbamoyl]amino]ethyl]phenoxy]-2-methylbutanoic acid?
The IUPAC name of (2R)-2-[3-[2-[heptyl-[[4-(trifluoromethoxy)phenyl]carbamoyl]amino]ethyl]phenoxy]-2-methylbutanoic acid (CID 10280378) is (2R)-2-[3-[2-[heptyl-[[4-(trifluoromethoxy)phenyl]carbamoyl]amino]ethyl]phenoxy]-2-methylbutanoic acid.
What is the SMILES notation for (2R)-2-[3-[2-[heptyl-[[4-(trifluoromethoxy)phenyl]carbamoyl]amino]ethyl]phenoxy]-2-methylbutanoic acid?
The canonical SMILES for (2R)-2-[3-[2-[heptyl-[[4-(trifluoromethoxy)phenyl]carbamoyl]amino]ethyl]phenoxy]-2-methylbutanoic acid is CCCCCCCN(CCc1cccc(O[C@](C)(CC)C(=O)O)c1)C(=O)Nc1ccc(OC(F)(F)F)cc1.
What is the InChIKey of (2R)-2-[3-[2-[heptyl-[[4-(trifluoromethoxy)phenyl]carbamoyl]amino]ethyl]phenoxy]-2-methylbutanoic acid?
The InChIKey is RGBIXKYBVMVESU-HHHXNRCGSA-N. The full InChI is InChI=1S/C28H37F3N2O5/c1-4-6-7-8-9-18-33(26(36)32-22-13-15-23(16-14-22)38-28(29,30)31)19-17-21-11-10-12-24(20-21)37-27(3,5-2)25(34)35/h10-16,20H,4-9,17-19H2,1-3H3,(H,32,36)(H,34,35)/t27-/m1/s1.
What are the key properties of (2R)-2-[3-[2-[heptyl-[[4-(trifluoromethoxy)phenyl]carbamoyl]amino]ethyl]phenoxy]-2-methylbutanoic acid?
(2R)-2-[3-[2-[heptyl-[[4-(trifluoromethoxy)phenyl]carbamoyl]amino]ethyl]phenoxy]-2-methylbutanoic acid has a molecular weight of 538.61 g/mol, XLogP of 7.26, 15 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[3-[2-[heptyl-[[4-(trifluoromethoxy)phenyl]carbamoyl]amino]ethyl]phenoxy]-2-methylbutanoic acid is sourced from PubChem (CID 10280378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).