3-[4-[3-[heptylcarbamoyl(methyl)amino]phenyl]-3-(3,3,3-trifluoropropoxy)phenyl]propanoic acid

C27H35F3N2O4 — CID 11613131

IUPAC3-[4-[3-[heptylcarbamoyl(methyl)amino]phenyl]-3-(3,3,3-trifluoropropoxy)phenyl]propanoic acid
SMILESCCCCCCCNC(=O)N(C)c1cccc(-c2ccc(CCC(=O)O)cc2OCCC(F)(F)F)c1
InChIInChI=1S/C27H35F3N2O4/c1-3-4-5-6-7-16-31-26(35)32(2)22-10-8-9-21(19-22)23-13-11-20(12-14-25(33)34)18-24(23)36-17-15-27(28,29)30/h8-11,13,18-19H,3-7,12,14-17H2,1-2H3,(H,31,35)(H,33,34)
InChIKeyZKCWOFAZKKGYEU-UHFFFAOYSA-N
MW508.58 g/mol
LogP6.82
Rot. Bonds14

About 3-[4-[3-[heptylcarbamoyl(methyl)amino]phenyl]-3-(3,3,3-trifluoropropoxy)phenyl]propanoic acid

3-[4-[3-[heptylcarbamoyl(methyl)amino]phenyl]-3-(3,3,3-trifluoropropoxy)phenyl]propanoic acid (PubChem CID 11613131) has the molecular formula C27H35F3N2O4 and a molecular weight of 508.58 g/mol. Its IUPAC name is 3-[4-[3-[heptylcarbamoyl(methyl)amino]phenyl]-3-(3,3,3-trifluoropropoxy)phenyl]propanoic acid.

Molecular Properties

Compound Name3-[4-[3-[heptylcarbamoyl(methyl)amino]phenyl]-3-(3,3,3-trifluoropropoxy)phenyl]propanoic acid
PubChem CID11613131
Molecular FormulaC27H35F3N2O4
Molecular Weight508.58 g/mol
Exact Mass508.25
IUPAC Name3-[4-[3-[heptylcarbamoyl(methyl)amino]phenyl]-3-(3,3,3-trifluoropropoxy)phenyl]propanoic acid
SMILESCCCCCCCNC(=O)N(C)c1cccc(-c2ccc(CCC(=O)O)cc2OCCC(F)(F)F)c1
InChIInChI=1S/C27H35F3N2O4/c1-3-4-5-6-7-16-31-26(35)32(2)22-10-8-9-21(19-22)23-13-11-20(12-14-25(33)34)18-24(23)36-17-15-27(28,29)30/h8-11,13,18-19H,3-7,12,14-17H2,1-2H3,(H,31,35)(H,33,34)
InChIKeyZKCWOFAZKKGYEU-UHFFFAOYSA-N
XLogP6.82
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.58
LogP ≤ 56.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

Propionic acid, 3-(4-cyclopentyloxyphenyl)-3-(3-phenylureido)-
CID 4917149
2-[4-[[[3,5-Dimethyl-4-[2-(trifluoromethoxy)phenyl]phenyl]carbamoylamino]methyl]phenyl]acetic acid
CID 138600559
(1S,2R)-2-[4-[bis(2-methylpropyl)amino]-3-[[4-(2,2,2-trifluoroethoxy)phenyl]carbamoylamino]phenyl]cyclopropane-1-carboxylic acid
CID 118676181
US10851050, Example I-21
CID 138584021
US10647665, Example 1-19
CID 138583961
Ethyl 1-{[(4-fluorophenyl)amino]carbonyl}-3-(3-methoxybenzyl)-3-piperidinecarboxylate
CID 45169065
2-[3-[2-[(2,4-Difluorophenyl)carbamoyl-heptylamino]ethyl]phenoxy]-2-ethylbutanoic acid
CID 10164209
(2S)-2-[3-[2-[heptyl-[[4-(trifluoromethoxy)phenyl]carbamoyl]amino]ethyl]phenoxy]-2-methylbutanoic acid
CID 10187107
(2S)-2-ethoxy-3-[4-[2-[heptyl-[[4-(trifluoromethoxy)phenyl]carbamoyl]amino]ethyl]phenyl]propanoic acid
CID 10187108
(2R)-2-[3-[2-[heptyl-[[4-(trifluoromethoxy)phenyl]carbamoyl]amino]ethyl]phenoxy]-2-methylbutanoic acid
CID 10280378
(2R)-2-ethoxy-3-[4-[2-[heptyl-[[4-(trifluoromethoxy)phenyl]carbamoyl]amino]ethyl]phenyl]propanoic acid
CID 10302325
3-[3'-(3-Heptyl-1-methylureido)-2-(4,4,4-trifluorobutoxy)biphenyl-4-yl]propanoic acid
CID 11511976

Frequently Asked Questions

What is the IUPAC name of 3-[4-[3-[heptylcarbamoyl(methyl)amino]phenyl]-3-(3,3,3-trifluoropropoxy)phenyl]propanoic acid?
The IUPAC name of 3-[4-[3-[heptylcarbamoyl(methyl)amino]phenyl]-3-(3,3,3-trifluoropropoxy)phenyl]propanoic acid (CID 11613131) is 3-[4-[3-[heptylcarbamoyl(methyl)amino]phenyl]-3-(3,3,3-trifluoropropoxy)phenyl]propanoic acid.
What is the SMILES notation for 3-[4-[3-[heptylcarbamoyl(methyl)amino]phenyl]-3-(3,3,3-trifluoropropoxy)phenyl]propanoic acid?
The canonical SMILES for 3-[4-[3-[heptylcarbamoyl(methyl)amino]phenyl]-3-(3,3,3-trifluoropropoxy)phenyl]propanoic acid is CCCCCCCNC(=O)N(C)c1cccc(-c2ccc(CCC(=O)O)cc2OCCC(F)(F)F)c1.
What is the InChIKey of 3-[4-[3-[heptylcarbamoyl(methyl)amino]phenyl]-3-(3,3,3-trifluoropropoxy)phenyl]propanoic acid?
The InChIKey is ZKCWOFAZKKGYEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35F3N2O4/c1-3-4-5-6-7-16-31-26(35)32(2)22-10-8-9-21(19-22)23-13-11-20(12-14-25(33)34)18-24(23)36-17-15-27(28,29)30/h8-11,13,18-19H,3-7,12,14-17H2,1-2H3,(H,31,35)(H,33,34).
What are the key properties of 3-[4-[3-[heptylcarbamoyl(methyl)amino]phenyl]-3-(3,3,3-trifluoropropoxy)phenyl]propanoic acid?
3-[4-[3-[heptylcarbamoyl(methyl)amino]phenyl]-3-(3,3,3-trifluoropropoxy)phenyl]propanoic acid has a molecular weight of 508.58 g/mol, XLogP of 6.82, 14 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[3-[heptylcarbamoyl(methyl)amino]phenyl]-3-(3,3,3-trifluoropropoxy)phenyl]propanoic acid is sourced from PubChem (CID 11613131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).