N-[1-butyl-3-(2,2,2-trifluoroacetyl)indol-5-yl]-4,6-dichloro-N-(2-hydroxyethyl)pyrimidine-5-carboxamide

C21H19Cl2F3N4O3 — CID 89256185

IUPACN-[1-butyl-3-(2,2,2-trifluoroacetyl)indol-5-yl]-4,6-dichloro-N-(2-hydroxyethyl)pyrimidine-5-carboxamide
SMILESCCCCn1cc(C(=O)C(F)(F)F)c2cc(N(CCO)C(=O)c3c(Cl)ncnc3Cl)ccc21
InChIInChI=1S/C21H19Cl2F3N4O3/c1-2-3-6-29-10-14(17(32)21(24,25)26)13-9-12(4-5-15(13)29)30(7-8-31)20(33)16-18(22)27-11-28-19(16)23/h4-5,9-11,31H,2-3,6-8H2,1H3
InChIKeyVAYQJXUSBYXGQL-UHFFFAOYSA-N
MW503.31 g/mol
LogP4.92
Rot. Bonds8

About N-[1-butyl-3-(2,2,2-trifluoroacetyl)indol-5-yl]-4,6-dichloro-N-(2-hydroxyethyl)pyrimidine-5-carboxamide

N-[1-butyl-3-(2,2,2-trifluoroacetyl)indol-5-yl]-4,6-dichloro-N-(2-hydroxyethyl)pyrimidine-5-carboxamide (PubChem CID 89256185) has the molecular formula C21H19Cl2F3N4O3 and a molecular weight of 503.31 g/mol. Its IUPAC name is N-[1-butyl-3-(2,2,2-trifluoroacetyl)indol-5-yl]-4,6-dichloro-N-(2-hydroxyethyl)pyrimidine-5-carboxamide.

Molecular Properties

Compound NameN-[1-butyl-3-(2,2,2-trifluoroacetyl)indol-5-yl]-4,6-dichloro-N-(2-hydroxyethyl)pyrimidine-5-carboxamide
PubChem CID89256185
Molecular FormulaC21H19Cl2F3N4O3
Molecular Weight503.31 g/mol
Exact Mass502.08
IUPAC NameN-[1-butyl-3-(2,2,2-trifluoroacetyl)indol-5-yl]-4,6-dichloro-N-(2-hydroxyethyl)pyrimidine-5-carboxamide
SMILESCCCCn1cc(C(=O)C(F)(F)F)c2cc(N(CCO)C(=O)c3c(Cl)ncnc3Cl)ccc21
InChIInChI=1S/C21H19Cl2F3N4O3/c1-2-3-6-29-10-14(17(32)21(24,25)26)13-9-12(4-5-15(13)29)30(7-8-31)20(33)16-18(22)27-11-28-19(16)23/h4-5,9-11,31H,2-3,6-8H2,1H3
InChIKeyVAYQJXUSBYXGQL-UHFFFAOYSA-N
XLogP4.92
TPSA88.32 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.31
LogP ≤ 54.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[1-butyl-3-(2,2,2-trifluoroacetyl)indol-5-yl]-4,6-dichloro-N-(2-hydroxyethyl)pyrimidine-5-carboxamide?
The IUPAC name of N-[1-butyl-3-(2,2,2-trifluoroacetyl)indol-5-yl]-4,6-dichloro-N-(2-hydroxyethyl)pyrimidine-5-carboxamide (CID 89256185) is N-[1-butyl-3-(2,2,2-trifluoroacetyl)indol-5-yl]-4,6-dichloro-N-(2-hydroxyethyl)pyrimidine-5-carboxamide.
What is the SMILES notation for N-[1-butyl-3-(2,2,2-trifluoroacetyl)indol-5-yl]-4,6-dichloro-N-(2-hydroxyethyl)pyrimidine-5-carboxamide?
The canonical SMILES for N-[1-butyl-3-(2,2,2-trifluoroacetyl)indol-5-yl]-4,6-dichloro-N-(2-hydroxyethyl)pyrimidine-5-carboxamide is CCCCn1cc(C(=O)C(F)(F)F)c2cc(N(CCO)C(=O)c3c(Cl)ncnc3Cl)ccc21.
What is the InChIKey of N-[1-butyl-3-(2,2,2-trifluoroacetyl)indol-5-yl]-4,6-dichloro-N-(2-hydroxyethyl)pyrimidine-5-carboxamide?
The InChIKey is VAYQJXUSBYXGQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19Cl2F3N4O3/c1-2-3-6-29-10-14(17(32)21(24,25)26)13-9-12(4-5-15(13)29)30(7-8-31)20(33)16-18(22)27-11-28-19(16)23/h4-5,9-11,31H,2-3,6-8H2,1H3.
What are the key properties of N-[1-butyl-3-(2,2,2-trifluoroacetyl)indol-5-yl]-4,6-dichloro-N-(2-hydroxyethyl)pyrimidine-5-carboxamide?
N-[1-butyl-3-(2,2,2-trifluoroacetyl)indol-5-yl]-4,6-dichloro-N-(2-hydroxyethyl)pyrimidine-5-carboxamide has a molecular weight of 503.31 g/mol, XLogP of 4.92, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-butyl-3-(2,2,2-trifluoroacetyl)indol-5-yl]-4,6-dichloro-N-(2-hydroxyethyl)pyrimidine-5-carboxamide is sourced from PubChem (CID 89256185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).