N-[2-(dimethylamino)ethyl]-3-[2-[[3-(trifluoromethyl)phenyl]methyl]indazol-7-yl]benzamide;3-[2-[[3-(trifluoromethyl)phenyl]methyl]indazol-7-yl]benzoic acid

C48H40F6N6O3 — CID 87301667

IUPACN-[2-(dimethylamino)ethyl]-3-[2-[[3-(trifluoromethyl)phenyl]methyl]indazol-7-yl]benzamide;3-[2-[[3-(trifluoromethyl)phenyl]methyl]indazol-7-yl]benzoic acid
SMILESCN(C)CCNC(=O)c1cccc(-c2cccc3cn(Cc4cccc(C(F)(F)F)c4)nc23)c1.O=C(O)c1cccc(-c2cccc3cn(Cc4cccc(C(F)(F)F)c4)nc23)c1
InChIInChI=1S/C26H25F3N4O.C22H15F3N2O2/c1-32(2)13-12-30-25(34)20-8-4-7-19(15-20)23-11-5-9-21-17-33(31-24(21)23)16-18-6-3-10-22(14-18)26(27,28)29;23-22(24,25)18-8-1-4-14(10-18)12-27-13-17-7-3-9-19(20(17)26-27)15-5-2-6-16(11-15)21(28)29/h3-11,14-15,17H,12-13,16H2,1-2H3,(H,30,34);1-11,13H,12H2,(H,28,29)
InChIKeyLCMFAMDQGZFROK-UHFFFAOYSA-N
MW862.88 g/mol
LogP10.53
Rot. Bonds11

About N-[2-(dimethylamino)ethyl]-3-[2-[[3-(trifluoromethyl)phenyl]methyl]indazol-7-yl]benzamide;3-[2-[[3-(trifluoromethyl)phenyl]methyl]indazol-7-yl]benzoic acid

N-[2-(dimethylamino)ethyl]-3-[2-[[3-(trifluoromethyl)phenyl]methyl]indazol-7-yl]benzamide;3-[2-[[3-(trifluoromethyl)phenyl]methyl]indazol-7-yl]benzoic acid (PubChem CID 87301667) has the molecular formula C48H40F6N6O3 and a molecular weight of 862.88 g/mol. Its IUPAC name is N-[2-(dimethylamino)ethyl]-3-[2-[[3-(trifluoromethyl)phenyl]methyl]indazol-7-yl]benzamide;3-[2-[[3-(trifluoromethyl)phenyl]methyl]indazol-7-yl]benzoic acid.

Molecular Properties

Compound NameN-[2-(dimethylamino)ethyl]-3-[2-[[3-(trifluoromethyl)phenyl]methyl]indazol-7-yl]benzamide;3-[2-[[3-(trifluoromethyl)phenyl]methyl]indazol-7-yl]benzoic acid
PubChem CID87301667
Molecular FormulaC48H40F6N6O3
Molecular Weight862.88 g/mol
Exact Mass862.31
IUPAC NameN-[2-(dimethylamino)ethyl]-3-[2-[[3-(trifluoromethyl)phenyl]methyl]indazol-7-yl]benzamide;3-[2-[[3-(trifluoromethyl)phenyl]methyl]indazol-7-yl]benzoic acid
SMILESCN(C)CCNC(=O)c1cccc(-c2cccc3cn(Cc4cccc(C(F)(F)F)c4)nc23)c1.O=C(O)c1cccc(-c2cccc3cn(Cc4cccc(C(F)(F)F)c4)nc23)c1
InChIInChI=1S/C26H25F3N4O.C22H15F3N2O2/c1-32(2)13-12-30-25(34)20-8-4-7-19(15-20)23-11-5-9-21-17-33(31-24(21)23)16-18-6-3-10-22(14-18)26(27,28)29;23-22(24,25)18-8-1-4-14(10-18)12-27-13-17-7-3-9-19(20(17)26-27)15-5-2-6-16(11-15)21(28)29/h3-11,14-15,17H,12-13,16H2,1-2H3,(H,30,34);1-11,13H,12H2,(H,28,29)
InChIKeyLCMFAMDQGZFROK-UHFFFAOYSA-N
XLogP10.53
TPSA105.28 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500862.88
LogP ≤ 510.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[2-(dimethylamino)ethyl]-3-[2-[[3-(trifluoromethyl)phenyl]methyl]indazol-7-yl]benzamide;3-[2-[[3-(trifluoromethyl)phenyl]methyl]indazol-7-yl]benzoic acid?
The IUPAC name of N-[2-(dimethylamino)ethyl]-3-[2-[[3-(trifluoromethyl)phenyl]methyl]indazol-7-yl]benzamide;3-[2-[[3-(trifluoromethyl)phenyl]methyl]indazol-7-yl]benzoic acid (CID 87301667) is N-[2-(dimethylamino)ethyl]-3-[2-[[3-(trifluoromethyl)phenyl]methyl]indazol-7-yl]benzamide;3-[2-[[3-(trifluoromethyl)phenyl]methyl]indazol-7-yl]benzoic acid.
What is the SMILES notation for N-[2-(dimethylamino)ethyl]-3-[2-[[3-(trifluoromethyl)phenyl]methyl]indazol-7-yl]benzamide;3-[2-[[3-(trifluoromethyl)phenyl]methyl]indazol-7-yl]benzoic acid?
The canonical SMILES for N-[2-(dimethylamino)ethyl]-3-[2-[[3-(trifluoromethyl)phenyl]methyl]indazol-7-yl]benzamide;3-[2-[[3-(trifluoromethyl)phenyl]methyl]indazol-7-yl]benzoic acid is CN(C)CCNC(=O)c1cccc(-c2cccc3cn(Cc4cccc(C(F)(F)F)c4)nc23)c1.O=C(O)c1cccc(-c2cccc3cn(Cc4cccc(C(F)(F)F)c4)nc23)c1.
What is the InChIKey of N-[2-(dimethylamino)ethyl]-3-[2-[[3-(trifluoromethyl)phenyl]methyl]indazol-7-yl]benzamide;3-[2-[[3-(trifluoromethyl)phenyl]methyl]indazol-7-yl]benzoic acid?
The InChIKey is LCMFAMDQGZFROK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25F3N4O.C22H15F3N2O2/c1-32(2)13-12-30-25(34)20-8-4-7-19(15-20)23-11-5-9-21-17-33(31-24(21)23)16-18-6-3-10-22(14-18)26(27,28)29;23-22(24,25)18-8-1-4-14(10-18)12-27-13-17-7-3-9-19(20(17)26-27)15-5-2-6-16(11-15)21(28)29/h3-11,14-15,17H,12-13,16H2,1-2H3,(H,30,34);1-11,13H,12H2,(H,28,29).
What are the key properties of N-[2-(dimethylamino)ethyl]-3-[2-[[3-(trifluoromethyl)phenyl]methyl]indazol-7-yl]benzamide;3-[2-[[3-(trifluoromethyl)phenyl]methyl]indazol-7-yl]benzoic acid?
N-[2-(dimethylamino)ethyl]-3-[2-[[3-(trifluoromethyl)phenyl]methyl]indazol-7-yl]benzamide;3-[2-[[3-(trifluoromethyl)phenyl]methyl]indazol-7-yl]benzoic acid has a molecular weight of 862.88 g/mol, XLogP of 10.53, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(dimethylamino)ethyl]-3-[2-[[3-(trifluoromethyl)phenyl]methyl]indazol-7-yl]benzamide;3-[2-[[3-(trifluoromethyl)phenyl]methyl]indazol-7-yl]benzoic acid is sourced from PubChem (CID 87301667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).