3-[5-[3-[N-[4-(3-chlorophenyl)pyrimidin-2-yl]-4-(trifluoromethyl)anilino]-3-oxopropoxy]pentoxy]propanoic acid

C28H29ClF3N3O5 — CID 71050879

IUPAC3-[5-[3-[N-[4-(3-chlorophenyl)pyrimidin-2-yl]-4-(trifluoromethyl)anilino]-3-oxopropoxy]pentoxy]propanoic acid
SMILESO=C(O)CCOCCCCCOCCC(=O)N(c1ccc(C(F)(F)F)cc1)c1nccc(-c2cccc(Cl)c2)n1
InChIInChI=1S/C28H29ClF3N3O5/c29-22-6-4-5-20(19-22)24-11-14-33-27(34-24)35(23-9-7-21(8-10-23)28(30,31)32)25(36)12-17-39-15-2-1-3-16-40-18-13-26(37)38/h4-11,14,19H,1-3,12-13,15-18H2,(H,37,38)
InChIKeyTYTQEYOGPVFYFF-UHFFFAOYSA-N
MW580.00 g/mol
LogP6.55
Rot. Bonds15

About 3-[5-[3-[N-[4-(3-chlorophenyl)pyrimidin-2-yl]-4-(trifluoromethyl)anilino]-3-oxopropoxy]pentoxy]propanoic acid

3-[5-[3-[N-[4-(3-chlorophenyl)pyrimidin-2-yl]-4-(trifluoromethyl)anilino]-3-oxopropoxy]pentoxy]propanoic acid (PubChem CID 71050879) has the molecular formula C28H29ClF3N3O5 and a molecular weight of 580.00 g/mol. Its IUPAC name is 3-[5-[3-[N-[4-(3-chlorophenyl)pyrimidin-2-yl]-4-(trifluoromethyl)anilino]-3-oxopropoxy]pentoxy]propanoic acid.

Molecular Properties

Compound Name3-[5-[3-[N-[4-(3-chlorophenyl)pyrimidin-2-yl]-4-(trifluoromethyl)anilino]-3-oxopropoxy]pentoxy]propanoic acid
PubChem CID71050879
Molecular FormulaC28H29ClF3N3O5
Molecular Weight580.00 g/mol
Exact Mass579.17
IUPAC Name3-[5-[3-[N-[4-(3-chlorophenyl)pyrimidin-2-yl]-4-(trifluoromethyl)anilino]-3-oxopropoxy]pentoxy]propanoic acid
SMILESO=C(O)CCOCCCCCOCCC(=O)N(c1ccc(C(F)(F)F)cc1)c1nccc(-c2cccc(Cl)c2)n1
InChIInChI=1S/C28H29ClF3N3O5/c29-22-6-4-5-20(19-22)24-11-14-33-27(34-24)35(23-9-7-21(8-10-23)28(30,31)32)25(36)12-17-39-15-2-1-3-16-40-18-13-26(37)38/h4-11,14,19H,1-3,12-13,15-18H2,(H,37,38)
InChIKeyTYTQEYOGPVFYFF-UHFFFAOYSA-N
XLogP6.55
TPSA101.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500580.00
LogP ≤ 56.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[4-(3-Chloro-phenyl)-pyrimidin-2-yl]-(4-trifluoromethyl-phenyl)-carbamic acid 2-[(2-hydroxy-ethyl)-methyl-amino]-ethyl ester
CID 9848609
3-[[(2R)-2-aminopropanoyl]amino]propyl N-[4-(3-chlorophenyl)pyrimidin-2-yl]-N-[4-(trifluoromethyl)phenyl]carbamate
CID 16124548
3-[[4-(3-Chlorophenyl)pyrimidin-2-yl]-[4-(trifluoromethyl)phenyl]carbamoyl]oxypropyl 2-aminopropanoate
CID 59841813
(2S)-2-amino-3-[[4-(3-chlorophenyl)pyrimidin-2-yl]-[4-(trifluoromethyl)phenyl]carbamoyl]oxypropanoic acid
CID 59841816
2-[[4-(3-chlorophenyl)pyrimidin-2-yl]-[4-(trifluoromethyl)phenyl]carbamoyl]oxyethyl (2S)-2-aminopropanoate
CID 59841817
2-[[4-(3-Chlorophenyl)pyrimidin-2-yl]-[4-(trifluoromethyl)phenyl]carbamoyl]oxyethyl 2-aminopropanoate
CID 59841818
2-(2-hydroxyethylamino)ethyl N-[4-(3-chlorophenyl)pyrimidin-2-yl]-N-[4-(trifluoromethyl)phenyl]carbamate
CID 59841819
3-[[4-(3-chlorophenyl)pyrimidin-2-yl]-[4-(trifluoromethyl)phenyl]carbamoyl]oxypropyl (2S)-2-aminopropanoate
CID 59841820
2-morpholin-4-ylethyl N-[4-(3-chlorophenyl)pyrimidin-2-yl]-N-[4-(trifluoromethyl)phenyl]carbamate
CID 59841822
3-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propyl N-[4-(3-chlorophenyl)pyrimidin-2-yl]-N-[4-(trifluoromethyl)phenyl]carbamate
CID 68452700
N-[4-(3-chlorophenyl)pyrimidin-2-yl]-N-[4-(trifluoromethyl)phenyl]acetamide
CID 68455472
2-(3-hydroxypropylamino)ethyl N-[4-(3-chlorophenyl)pyrimidin-2-yl]-N-[4-(trifluoromethyl)phenyl]carbamate
CID 68525748

Frequently Asked Questions

What is the IUPAC name of 3-[5-[3-[N-[4-(3-chlorophenyl)pyrimidin-2-yl]-4-(trifluoromethyl)anilino]-3-oxopropoxy]pentoxy]propanoic acid?
The IUPAC name of 3-[5-[3-[N-[4-(3-chlorophenyl)pyrimidin-2-yl]-4-(trifluoromethyl)anilino]-3-oxopropoxy]pentoxy]propanoic acid (CID 71050879) is 3-[5-[3-[N-[4-(3-chlorophenyl)pyrimidin-2-yl]-4-(trifluoromethyl)anilino]-3-oxopropoxy]pentoxy]propanoic acid.
What is the SMILES notation for 3-[5-[3-[N-[4-(3-chlorophenyl)pyrimidin-2-yl]-4-(trifluoromethyl)anilino]-3-oxopropoxy]pentoxy]propanoic acid?
The canonical SMILES for 3-[5-[3-[N-[4-(3-chlorophenyl)pyrimidin-2-yl]-4-(trifluoromethyl)anilino]-3-oxopropoxy]pentoxy]propanoic acid is O=C(O)CCOCCCCCOCCC(=O)N(c1ccc(C(F)(F)F)cc1)c1nccc(-c2cccc(Cl)c2)n1.
What is the InChIKey of 3-[5-[3-[N-[4-(3-chlorophenyl)pyrimidin-2-yl]-4-(trifluoromethyl)anilino]-3-oxopropoxy]pentoxy]propanoic acid?
The InChIKey is TYTQEYOGPVFYFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29ClF3N3O5/c29-22-6-4-5-20(19-22)24-11-14-33-27(34-24)35(23-9-7-21(8-10-23)28(30,31)32)25(36)12-17-39-15-2-1-3-16-40-18-13-26(37)38/h4-11,14,19H,1-3,12-13,15-18H2,(H,37,38).
What are the key properties of 3-[5-[3-[N-[4-(3-chlorophenyl)pyrimidin-2-yl]-4-(trifluoromethyl)anilino]-3-oxopropoxy]pentoxy]propanoic acid?
3-[5-[3-[N-[4-(3-chlorophenyl)pyrimidin-2-yl]-4-(trifluoromethyl)anilino]-3-oxopropoxy]pentoxy]propanoic acid has a molecular weight of 580.00 g/mol, XLogP of 6.55, 15 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[3-[N-[4-(3-chlorophenyl)pyrimidin-2-yl]-4-(trifluoromethyl)anilino]-3-oxopropoxy]pentoxy]propanoic acid is sourced from PubChem (CID 71050879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).