N-[3-[1-(6-ethylpyrimidin-4-yl)-3-(4-methylphenyl)indol-6-yl]phenyl]-3-morpholin-4-yl-5-(trifluoromethyl)benzamide

C39H34F3N5O2 — CID 58159674

IUPACN-[3-[1-(6-ethylpyrimidin-4-yl)-3-(4-methylphenyl)indol-6-yl]phenyl]-3-morpholin-4-yl-5-(trifluoromethyl)benzamide
SMILESCCc1cc(-n2cc(-c3ccc(C)cc3)c3ccc(-c4cccc(NC(=O)c5cc(N6CCOCC6)cc(C(F)(F)F)c5)c4)cc32)ncn1
InChIInChI=1S/C39H34F3N5O2/c1-3-31-22-37(44-24-43-31)47-23-35(26-9-7-25(2)8-10-26)34-12-11-28(20-36(34)47)27-5-4-6-32(18-27)45-38(48)29-17-30(39(40,41)42)21-33(19-29)46-13-15-49-16-14-46/h4-12,17-24H,3,13-16H2,1-2H3,(H,45,48)
InChIKeyKJZIUMSTFGOXHX-UHFFFAOYSA-N
MW661.73 g/mol
LogP8.73
Rot. Bonds7

About N-[3-[1-(6-ethylpyrimidin-4-yl)-3-(4-methylphenyl)indol-6-yl]phenyl]-3-morpholin-4-yl-5-(trifluoromethyl)benzamide

N-[3-[1-(6-ethylpyrimidin-4-yl)-3-(4-methylphenyl)indol-6-yl]phenyl]-3-morpholin-4-yl-5-(trifluoromethyl)benzamide (PubChem CID 58159674) has the molecular formula C39H34F3N5O2 and a molecular weight of 661.73 g/mol. Its IUPAC name is N-[3-[1-(6-ethylpyrimidin-4-yl)-3-(4-methylphenyl)indol-6-yl]phenyl]-3-morpholin-4-yl-5-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[3-[1-(6-ethylpyrimidin-4-yl)-3-(4-methylphenyl)indol-6-yl]phenyl]-3-morpholin-4-yl-5-(trifluoromethyl)benzamide
PubChem CID58159674
Molecular FormulaC39H34F3N5O2
Molecular Weight661.73 g/mol
Exact Mass661.27
IUPAC NameN-[3-[1-(6-ethylpyrimidin-4-yl)-3-(4-methylphenyl)indol-6-yl]phenyl]-3-morpholin-4-yl-5-(trifluoromethyl)benzamide
SMILESCCc1cc(-n2cc(-c3ccc(C)cc3)c3ccc(-c4cccc(NC(=O)c5cc(N6CCOCC6)cc(C(F)(F)F)c5)c4)cc32)ncn1
InChIInChI=1S/C39H34F3N5O2/c1-3-31-22-37(44-24-43-31)47-23-35(26-9-7-25(2)8-10-26)34-12-11-28(20-36(34)47)27-5-4-6-32(18-27)45-38(48)29-17-30(39(40,41)42)21-33(19-29)46-13-15-49-16-14-46/h4-12,17-24H,3,13-16H2,1-2H3,(H,45,48)
InChIKeyKJZIUMSTFGOXHX-UHFFFAOYSA-N
XLogP8.73
TPSA72.28 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500661.73
LogP ≤ 58.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[3-[1-(6-ethylpyrimidin-4-yl)-3-(4-methylphenyl)indol-6-yl]phenyl]-3-morpholin-4-yl-5-(trifluoromethyl)benzamide?
The IUPAC name of N-[3-[1-(6-ethylpyrimidin-4-yl)-3-(4-methylphenyl)indol-6-yl]phenyl]-3-morpholin-4-yl-5-(trifluoromethyl)benzamide (CID 58159674) is N-[3-[1-(6-ethylpyrimidin-4-yl)-3-(4-methylphenyl)indol-6-yl]phenyl]-3-morpholin-4-yl-5-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[3-[1-(6-ethylpyrimidin-4-yl)-3-(4-methylphenyl)indol-6-yl]phenyl]-3-morpholin-4-yl-5-(trifluoromethyl)benzamide?
The canonical SMILES for N-[3-[1-(6-ethylpyrimidin-4-yl)-3-(4-methylphenyl)indol-6-yl]phenyl]-3-morpholin-4-yl-5-(trifluoromethyl)benzamide is CCc1cc(-n2cc(-c3ccc(C)cc3)c3ccc(-c4cccc(NC(=O)c5cc(N6CCOCC6)cc(C(F)(F)F)c5)c4)cc32)ncn1.
What is the InChIKey of N-[3-[1-(6-ethylpyrimidin-4-yl)-3-(4-methylphenyl)indol-6-yl]phenyl]-3-morpholin-4-yl-5-(trifluoromethyl)benzamide?
The InChIKey is KJZIUMSTFGOXHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H34F3N5O2/c1-3-31-22-37(44-24-43-31)47-23-35(26-9-7-25(2)8-10-26)34-12-11-28(20-36(34)47)27-5-4-6-32(18-27)45-38(48)29-17-30(39(40,41)42)21-33(19-29)46-13-15-49-16-14-46/h4-12,17-24H,3,13-16H2,1-2H3,(H,45,48).
What are the key properties of N-[3-[1-(6-ethylpyrimidin-4-yl)-3-(4-methylphenyl)indol-6-yl]phenyl]-3-morpholin-4-yl-5-(trifluoromethyl)benzamide?
N-[3-[1-(6-ethylpyrimidin-4-yl)-3-(4-methylphenyl)indol-6-yl]phenyl]-3-morpholin-4-yl-5-(trifluoromethyl)benzamide has a molecular weight of 661.73 g/mol, XLogP of 8.73, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[1-(6-ethylpyrimidin-4-yl)-3-(4-methylphenyl)indol-6-yl]phenyl]-3-morpholin-4-yl-5-(trifluoromethyl)benzamide is sourced from PubChem (CID 58159674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).