3-[5-[3-(N-[4-(3-chlorophenyl)pyrimidin-2-yl]-4-methylanilino)-3-oxopropoxy]pentoxy]propanoic acid;2-(2-hydroxyethylamino)ethyl N-[4-(3-chlorophenyl)pyrimidin-2-yl]-N-[4-(trifluoromethyl)phenyl]carbamate;methane

C51H56Cl2F3N7O8 — CID 157228654

IUPAC3-[5-[3-(N-[4-(3-chlorophenyl)pyrimidin-2-yl]-4-methylanilino)-3-oxopropoxy]pentoxy]propanoic acid;2-(2-hydroxyethylamino)ethyl N-[4-(3-chlorophenyl)pyrimidin-2-yl]-N-[4-(trifluoromethyl)phenyl]carbamate;methane
SMILESC.Cc1ccc(N(C(=O)CCOCCCCCOCCC(=O)O)c2nccc(-c3cccc(Cl)c3)n2)cc1.O=C(OCCNCCO)N(c1ccc(C(F)(F)F)cc1)c1nccc(-c2cccc(Cl)c2)n1
InChIInChI=1S/C28H32ClN3O5.C22H20ClF3N4O3.CH4/c1-21-8-10-24(11-9-21)32(28-30-15-12-25(31-28)22-6-5-7-23(29)20-22)26(33)13-18-36-16-3-2-4-17-37-19-14-27(34)35;23-17-3-1-2-15(14-17)19-8-9-28-20(29-19)30(21(32)33-13-11-27-10-12-31)18-6-4-16(5-7-18)22(24,25)26;/h5-12,15,20H,2-4,13-14,16-19H2,1H3,(H,34,35);1-9,14,27,31H,10-13H2;1H4
InChIKeyATVTUPLPEZXPLA-UHFFFAOYSA-N
MW1022.95 g/mol
LogP11.15
Rot. Bonds23

About 3-[5-[3-(N-[4-(3-chlorophenyl)pyrimidin-2-yl]-4-methylanilino)-3-oxopropoxy]pentoxy]propanoic acid;2-(2-hydroxyethylamino)ethyl N-[4-(3-chlorophenyl)pyrimidin-2-yl]-N-[4-(trifluoromethyl)phenyl]carbamate;methane

3-[5-[3-(N-[4-(3-chlorophenyl)pyrimidin-2-yl]-4-methylanilino)-3-oxopropoxy]pentoxy]propanoic acid;2-(2-hydroxyethylamino)ethyl N-[4-(3-chlorophenyl)pyrimidin-2-yl]-N-[4-(trifluoromethyl)phenyl]carbamate;methane (PubChem CID 157228654) has the molecular formula C51H56Cl2F3N7O8 and a molecular weight of 1022.95 g/mol. Its IUPAC name is 3-[5-[3-(N-[4-(3-chlorophenyl)pyrimidin-2-yl]-4-methylanilino)-3-oxopropoxy]pentoxy]propanoic acid;2-(2-hydroxyethylamino)ethyl N-[4-(3-chlorophenyl)pyrimidin-2-yl]-N-[4-(trifluoromethyl)phenyl]carbamate;methane.

Molecular Properties

Compound Name3-[5-[3-(N-[4-(3-chlorophenyl)pyrimidin-2-yl]-4-methylanilino)-3-oxopropoxy]pentoxy]propanoic acid;2-(2-hydroxyethylamino)ethyl N-[4-(3-chlorophenyl)pyrimidin-2-yl]-N-[4-(trifluoromethyl)phenyl]carbamate;methane
PubChem CID157228654
Molecular FormulaC51H56Cl2F3N7O8
Molecular Weight1022.95 g/mol
Exact Mass1021.35
IUPAC Name3-[5-[3-(N-[4-(3-chlorophenyl)pyrimidin-2-yl]-4-methylanilino)-3-oxopropoxy]pentoxy]propanoic acid;2-(2-hydroxyethylamino)ethyl N-[4-(3-chlorophenyl)pyrimidin-2-yl]-N-[4-(trifluoromethyl)phenyl]carbamate;methane
SMILESC.Cc1ccc(N(C(=O)CCOCCCCCOCCC(=O)O)c2nccc(-c3cccc(Cl)c3)n2)cc1.O=C(OCCNCCO)N(c1ccc(C(F)(F)F)cc1)c1nccc(-c2cccc(Cl)c2)n1
InChIInChI=1S/C28H32ClN3O5.C22H20ClF3N4O3.CH4/c1-21-8-10-24(11-9-21)32(28-30-15-12-25(31-28)22-6-5-7-23(29)20-22)26(33)13-18-36-16-3-2-4-17-37-19-14-27(34)35;23-17-3-1-2-15(14-17)19-8-9-28-20(29-19)30(21(32)33-13-11-27-10-12-31)18-6-4-16(5-7-18)22(24,25)26;/h5-12,15,20H,2-4,13-14,16-19H2,1H3,(H,34,35);1-9,14,27,31H,10-13H2;1H4
InChIKeyATVTUPLPEZXPLA-UHFFFAOYSA-N
XLogP11.15
TPSA189.43 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds23
Heavy Atoms71
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001022.95
LogP ≤ 511.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze 3-[5-[3-(N-[4-(3-chlorophenyl)pyrimidin-2-yl]-4-methylanilino)-3-oxopropoxy]pentoxy]propanoic acid;2-(2-hydroxyethylamino)ethyl N-[4-(3-chlorophenyl)pyrimidin-2-yl]-N-[4-(trifluoromethyl)phenyl]carbamate;methane with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[5-[3-(N-[4-(3-chlorophenyl)pyrimidin-2-yl]-4-methylanilino)-3-oxopropoxy]pentoxy]propanoic acid;2-(2-hydroxyethylamino)ethyl N-[4-(3-chlorophenyl)pyrimidin-2-yl]-N-[4-(trifluoromethyl)phenyl]carbamate;methane?
The IUPAC name of 3-[5-[3-(N-[4-(3-chlorophenyl)pyrimidin-2-yl]-4-methylanilino)-3-oxopropoxy]pentoxy]propanoic acid;2-(2-hydroxyethylamino)ethyl N-[4-(3-chlorophenyl)pyrimidin-2-yl]-N-[4-(trifluoromethyl)phenyl]carbamate;methane (CID 157228654) is 3-[5-[3-(N-[4-(3-chlorophenyl)pyrimidin-2-yl]-4-methylanilino)-3-oxopropoxy]pentoxy]propanoic acid;2-(2-hydroxyethylamino)ethyl N-[4-(3-chlorophenyl)pyrimidin-2-yl]-N-[4-(trifluoromethyl)phenyl]carbamate;methane.
What is the SMILES notation for 3-[5-[3-(N-[4-(3-chlorophenyl)pyrimidin-2-yl]-4-methylanilino)-3-oxopropoxy]pentoxy]propanoic acid;2-(2-hydroxyethylamino)ethyl N-[4-(3-chlorophenyl)pyrimidin-2-yl]-N-[4-(trifluoromethyl)phenyl]carbamate;methane?
The canonical SMILES for 3-[5-[3-(N-[4-(3-chlorophenyl)pyrimidin-2-yl]-4-methylanilino)-3-oxopropoxy]pentoxy]propanoic acid;2-(2-hydroxyethylamino)ethyl N-[4-(3-chlorophenyl)pyrimidin-2-yl]-N-[4-(trifluoromethyl)phenyl]carbamate;methane is C.Cc1ccc(N(C(=O)CCOCCCCCOCCC(=O)O)c2nccc(-c3cccc(Cl)c3)n2)cc1.O=C(OCCNCCO)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-methylanilino)-3-oxopropoxy]pentoxy]propanoic acid;2-(2-hydroxyethylamino)ethyl N-[4-(3-chlorophenyl)pyrimidin-2-yl]-N-[4-(trifluoromethyl)phenyl]carbamate;methane?
The InChIKey is ATVTUPLPEZXPLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32ClN3O5.C22H20ClF3N4O3.CH4/c1-21-8-10-24(11-9-21)32(28-30-15-12-25(31-28)22-6-5-7-23(29)20-22)26(33)13-18-36-16-3-2-4-17-37-19-14-27(34)35;23-17-3-1-2-15(14-17)19-8-9-28-20(29-19)30(21(32)33-13-11-27-10-12-31)18-6-4-16(5-7-18)22(24,25)26;/h5-12,15,20H,2-4,13-14,16-19H2,1H3,(H,34,35);1-9,14,27,31H,10-13H2;1H4.
What are the key properties of 3-[5-[3-(N-[4-(3-chlorophenyl)pyrimidin-2-yl]-4-methylanilino)-3-oxopropoxy]pentoxy]propanoic acid;2-(2-hydroxyethylamino)ethyl N-[4-(3-chlorophenyl)pyrimidin-2-yl]-N-[4-(trifluoromethyl)phenyl]carbamate;methane?
3-[5-[3-(N-[4-(3-chlorophenyl)pyrimidin-2-yl]-4-methylanilino)-3-oxopropoxy]pentoxy]propanoic acid;2-(2-hydroxyethylamino)ethyl N-[4-(3-chlorophenyl)pyrimidin-2-yl]-N-[4-(trifluoromethyl)phenyl]carbamate;methane has a molecular weight of 1022.95 g/mol, XLogP of 11.15, 23 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[3-(N-[4-(3-chlorophenyl)pyrimidin-2-yl]-4-methylanilino)-3-oxopropoxy]pentoxy]propanoic acid;2-(2-hydroxyethylamino)ethyl N-[4-(3-chlorophenyl)pyrimidin-2-yl]-N-[4-(trifluoromethyl)phenyl]carbamate;methane is sourced from PubChem (CID 157228654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).