3-[[[4-[[4-butoxy-N-[[4-(trifluoromethoxy)phenyl]carbamoyl]anilino]methyl]phenyl]-hydroxymethyl]amino]propanoic acid

C29H32F3N3O6 — CID 142027585

IUPAC3-[[[4-[[4-butoxy-N-[[4-(trifluoromethoxy)phenyl]carbamoyl]anilino]methyl]phenyl]-hydroxymethyl]amino]propanoic acid
SMILESCCCCOc1ccc(N(Cc2ccc(C(O)NCCC(=O)O)cc2)C(=O)Nc2ccc(OC(F)(F)F)cc2)cc1
InChIInChI=1S/C29H32F3N3O6/c1-2-3-18-40-24-14-10-23(11-15-24)35(28(39)34-22-8-12-25(13-9-22)41-29(30,31)32)19-20-4-6-21(7-5-20)27(38)33-17-16-26(36)37/h4-15,27,33,38H,2-3,16-19H2,1H3,(H,34,39)(H,36,37)
InChIKeyDJNMDIQOMANGCN-UHFFFAOYSA-N
MW575.58 g/mol
LogP6.06
Rot. Bonds14

About 3-[[[4-[[4-butoxy-N-[[4-(trifluoromethoxy)phenyl]carbamoyl]anilino]methyl]phenyl]-hydroxymethyl]amino]propanoic acid

3-[[[4-[[4-butoxy-N-[[4-(trifluoromethoxy)phenyl]carbamoyl]anilino]methyl]phenyl]-hydroxymethyl]amino]propanoic acid (PubChem CID 142027585) has the molecular formula C29H32F3N3O6 and a molecular weight of 575.58 g/mol. Its IUPAC name is 3-[[[4-[[4-butoxy-N-[[4-(trifluoromethoxy)phenyl]carbamoyl]anilino]methyl]phenyl]-hydroxymethyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[[[4-[[4-butoxy-N-[[4-(trifluoromethoxy)phenyl]carbamoyl]anilino]methyl]phenyl]-hydroxymethyl]amino]propanoic acid
PubChem CID142027585
Molecular FormulaC29H32F3N3O6
Molecular Weight575.58 g/mol
Exact Mass575.22
IUPAC Name3-[[[4-[[4-butoxy-N-[[4-(trifluoromethoxy)phenyl]carbamoyl]anilino]methyl]phenyl]-hydroxymethyl]amino]propanoic acid
SMILESCCCCOc1ccc(N(Cc2ccc(C(O)NCCC(=O)O)cc2)C(=O)Nc2ccc(OC(F)(F)F)cc2)cc1
InChIInChI=1S/C29H32F3N3O6/c1-2-3-18-40-24-14-10-23(11-15-24)35(28(39)34-22-8-12-25(13-9-22)41-29(30,31)32)19-20-4-6-21(7-5-20)27(38)33-17-16-26(36)37/h4-15,27,33,38H,2-3,16-19H2,1H3,(H,34,39)(H,36,37)
InChIKeyDJNMDIQOMANGCN-UHFFFAOYSA-N
XLogP6.06
TPSA120.36 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500575.58
LogP ≤ 56.06
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

3-[[4-[[4-butyl-2-methyl-N-[[4-(trifluoromethoxy)phenyl]carbamoyl]anilino]methyl]benzoyl]amino]propanoic acid
CID 23549629
3-[[4-[(4-butoxyphenyl)-[[4-(trifluoromethoxy)phenyl]carbamoylamino]methyl]benzoyl]amino]propanoic acid
CID 22502058
(2R)-3-[[4-[[4-chloro-N-[[4-(trifluoromethoxy)phenyl]carbamoyl]anilino]methyl]benzoyl]amino]-2-hydroxypropanoic acid
CID 59062624
4-[4-[[[4-(trifluoromethoxy)phenyl]carbamoylamino]methyl]phenoxy]butanoic acid
CID 67488219
3-[[methyl-[[4-(trifluoromethoxy)phenyl]methyl]carbamoyl]amino]propanoic acid
CID 122019413
3-[(4-butoxyphenyl)carbamothioylamino]propanoic acid
CID 3008623
2-[N-[(4-butylphenyl)methyl]-4-[4-(trifluoromethoxy)phenyl]anilino]-2-oxoacetic acid
CID 66961321
3-[4-[2-[2-butylsulfanylethyl-[[4-(trifluoromethoxy)phenyl]carbamoyl]amino]ethoxy]phenyl]-2-ethoxypropanoic acid
CID 22234247
N-(4-butoxyphenyl)-2,2,2-trifluoroacetamide
CID 5133373
2-ethoxy-3-[4-[2-[3-phenoxypropyl-[[4-(trifluoromethoxy)phenyl]carbamoyl]amino]ethoxy]phenyl]propanoic acid
CID 22229480
3-[[5-[[(4-butoxyphenyl)carbamoyl-[[2-(trifluoromethoxy)phenyl]methyl]amino]methyl]thiophene-2-carbonyl]amino]propanoic acid
CID 22502121
2-ethoxy-3-[4-[2-[6,6,6-trifluorohexyl-[[4-(trifluoromethoxy)phenyl]carbamoyl]amino]ethoxy]phenyl]propanoic acid
CID 22232404

Frequently Asked Questions

What is the IUPAC name of 3-[[[4-[[4-butoxy-N-[[4-(trifluoromethoxy)phenyl]carbamoyl]anilino]methyl]phenyl]-hydroxymethyl]amino]propanoic acid?
The IUPAC name of 3-[[[4-[[4-butoxy-N-[[4-(trifluoromethoxy)phenyl]carbamoyl]anilino]methyl]phenyl]-hydroxymethyl]amino]propanoic acid (CID 142027585) is 3-[[[4-[[4-butoxy-N-[[4-(trifluoromethoxy)phenyl]carbamoyl]anilino]methyl]phenyl]-hydroxymethyl]amino]propanoic acid.
What is the SMILES notation for 3-[[[4-[[4-butoxy-N-[[4-(trifluoromethoxy)phenyl]carbamoyl]anilino]methyl]phenyl]-hydroxymethyl]amino]propanoic acid?
The canonical SMILES for 3-[[[4-[[4-butoxy-N-[[4-(trifluoromethoxy)phenyl]carbamoyl]anilino]methyl]phenyl]-hydroxymethyl]amino]propanoic acid is CCCCOc1ccc(N(Cc2ccc(C(O)NCCC(=O)O)cc2)C(=O)Nc2ccc(OC(F)(F)F)cc2)cc1.
What is the InChIKey of 3-[[[4-[[4-butoxy-N-[[4-(trifluoromethoxy)phenyl]carbamoyl]anilino]methyl]phenyl]-hydroxymethyl]amino]propanoic acid?
The InChIKey is DJNMDIQOMANGCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32F3N3O6/c1-2-3-18-40-24-14-10-23(11-15-24)35(28(39)34-22-8-12-25(13-9-22)41-29(30,31)32)19-20-4-6-21(7-5-20)27(38)33-17-16-26(36)37/h4-15,27,33,38H,2-3,16-19H2,1H3,(H,34,39)(H,36,37).
What are the key properties of 3-[[[4-[[4-butoxy-N-[[4-(trifluoromethoxy)phenyl]carbamoyl]anilino]methyl]phenyl]-hydroxymethyl]amino]propanoic acid?
3-[[[4-[[4-butoxy-N-[[4-(trifluoromethoxy)phenyl]carbamoyl]anilino]methyl]phenyl]-hydroxymethyl]amino]propanoic acid has a molecular weight of 575.58 g/mol, XLogP of 6.06, 14 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[[4-[[4-butoxy-N-[[4-(trifluoromethoxy)phenyl]carbamoyl]anilino]methyl]phenyl]-hydroxymethyl]amino]propanoic acid is sourced from PubChem (CID 142027585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).