tris(5-chloro-N-(6-methylspiro[3.3]heptan-2-yl)-1-[[4-(trifluoromethyl)phenyl]methyl]indole-7-carboxamide);tris(6-fluoro-N-(6-methylspiro[3.3]heptan-2-yl)-1-[[4-(trifluoromethyl)phenyl]methyl]indole-7-carboxamide)

C150H144Cl3F21N12O6 — CID 161451903

IUPACtris(5-chloro-N-(6-methylspiro[3.3]heptan-2-yl)-1-[[4-(trifluoromethyl)phenyl]methyl]indole-7-carboxamide);tris(6-fluoro-N-(6-methylspiro[3.3]heptan-2-yl)-1-[[4-(trifluoromethyl)phenyl]methyl]indole-7-carboxamide)

SMILESCC1CC2(C1)CC(NC(=O)c1c(F)ccc3ccn(Cc4ccc(C(F)(F)F)cc4)c13)C2.CC1CC2(C1)CC(NC(=O)c1c(F)ccc3ccn(Cc4ccc(C(F)(F)F)cc4)c13)C2.CC1CC2(C1)CC(NC(=O)c1c(F)ccc3ccn(Cc4ccc(C(F)(F)F)cc4)c13)C2.CC1CC2(C1)CC(NC(=O)c1cc(Cl)cc3ccn(Cc4ccc(C(F)(F)F)cc4)c13)C2.CC1CC2(C1)CC(NC(=O)c1cc(Cl)cc3ccn(Cc4ccc(C(F)(F)F)cc4)c13)C2.CC1CC2(C1)CC(NC(=O)c1cc(Cl)cc3ccn(Cc4ccc(C(F)(F)F)cc4)c13)C2

InChIInChI=1S/3C25H24ClF3N2O.3C25H24F4N2O/c3*1-15-10-24(11-15)12-20(13-24)30-23(32)21-9-19(26)8-17-6-7-31(22(17)21)14-16-2-4-18(5-3-16)25(27,28)29;3*1-15-10-24(11-15)12-19(13-24)30-23(32)21-20(26)7-4-17-8-9-31(22(17)21)14-16-2-5-18(6-3-16)25(27,28)29/h3*2-9,15,20H,10-14H2,1H3,(H,30,32);3*2-9,15,19H,10-14H2,1H3,(H,30,32)

InChIKeyWAQDVFYLNJVRPZ-UHFFFAOYSA-N

MW2716.20 g/mol

LogP38.48

Rot. Bonds24

About tris(5-chloro-N-(6-methylspiro[3.3]heptan-2-yl)-1-[[4-(trifluoromethyl)phenyl]methyl]indole-7-carboxamide);tris(6-fluoro-N-(6-methylspiro[3.3]heptan-2-yl)-1-[[4-(trifluoromethyl)phenyl]methyl]indole-7-carboxamide)

tris(5-chloro-N-(6-methylspiro[3.3]heptan-2-yl)-1-[[4-(trifluoromethyl)phenyl]methyl]indole-7-carboxamide);tris(6-fluoro-N-(6-methylspiro[3.3]heptan-2-yl)-1-[[4-(trifluoromethyl)phenyl]methyl]indole-7-carboxamide) (PubChem CID 161451903) has the molecular formula C150H144Cl3F21N12O6 and a molecular weight of 2716.20 g/mol. Its IUPAC name is tris(5-chloro-N-(6-methylspiro[3.3]heptan-2-yl)-1-[[4-(trifluoromethyl)phenyl]methyl]indole-7-carboxamide);tris(6-fluoro-N-(6-methylspiro[3.3]heptan-2-yl)-1-[[4-(trifluoromethyl)phenyl]methyl]indole-7-carboxamide).

Molecular Properties

Compound Name	tris(5-chloro-N-(6-methylspiro[3.3]heptan-2-yl)-1-[[4-(trifluoromethyl)phenyl]methyl]indole-7-carboxamide);tris(6-fluoro-N-(6-methylspiro[3.3]heptan-2-yl)-1-[[4-(trifluoromethyl)phenyl]methyl]indole-7-carboxamide)
PubChem CID	161451903
Molecular Formula	C150H144Cl3F21N12O6
Molecular Weight	2716.20 g/mol
Exact Mass	2713.01
IUPAC Name	tris(5-chloro-N-(6-methylspiro[3.3]heptan-2-yl)-1-[[4-(trifluoromethyl)phenyl]methyl]indole-7-carboxamide);tris(6-fluoro-N-(6-methylspiro[3.3]heptan-2-yl)-1-[[4-(trifluoromethyl)phenyl]methyl]indole-7-carboxamide)
SMILES	CC1CC2(C1)CC(NC(=O)c1c(F)ccc3ccn(Cc4ccc(C(F)(F)F)cc4)c13)C2.CC1CC2(C1)CC(NC(=O)c1c(F)ccc3ccn(Cc4ccc(C(F)(F)F)cc4)c13)C2.CC1CC2(C1)CC(NC(=O)c1c(F)ccc3ccn(Cc4ccc(C(F)(F)F)cc4)c13)C2.CC1CC2(C1)CC(NC(=O)c1cc(Cl)cc3ccn(Cc4ccc(C(F)(F)F)cc4)c13)C2.CC1CC2(C1)CC(NC(=O)c1cc(Cl)cc3ccn(Cc4ccc(C(F)(F)F)cc4)c13)C2.CC1CC2(C1)CC(NC(=O)c1cc(Cl)cc3ccn(Cc4ccc(C(F)(F)F)cc4)c13)C2
InChI	InChI=1S/3C25H24ClF3N2O.3C25H24F4N2O/c31-15-10-24(11-15)12-20(13-24)30-23(32)21-9-19(26)8-17-6-7-31(22(17)21)14-16-2-4-18(5-3-16)25(27,28)29;31-15-10-24(11-15)12-19(13-24)30-23(32)21-20(26)7-4-17-8-9-31(22(17)21)14-16-2-5-18(6-3-16)25(27,28)29/h32-9,15,20H,10-14H2,1H3,(H,30,32);32-9,15,19H,10-14H2,1H3,(H,30,32)
InChIKey	WAQDVFYLNJVRPZ-UHFFFAOYSA-N
XLogP	38.48
TPSA	204.18 Å²
H-Bond Donors	6
H-Bond Acceptors	12
Rotatable Bonds	24
Heavy Atoms	192
Complexity	—

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2716.20
LogP ≤ 5	38.48
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	12

Related Compounds

Frequently Asked Questions

What is the IUPAC name of tris(5-chloro-N-(6-methylspiro[3.3]heptan-2-yl)-1-[[4-(trifluoromethyl)phenyl]methyl]indole-7-carboxamide);tris(6-fluoro-N-(6-methylspiro[3.3]heptan-2-yl)-1-[[4-(trifluoromethyl)phenyl]methyl]indole-7-carboxamide)?

The IUPAC name of tris(5-chloro-N-(6-methylspiro[3.3]heptan-2-yl)-1-[[4-(trifluoromethyl)phenyl]methyl]indole-7-carboxamide);tris(6-fluoro-N-(6-methylspiro[3.3]heptan-2-yl)-1-[[4-(trifluoromethyl)phenyl]methyl]indole-7-carboxamide) (CID 161451903) is tris(5-chloro-N-(6-methylspiro[3.3]heptan-2-yl)-1-[[4-(trifluoromethyl)phenyl]methyl]indole-7-carboxamide);tris(6-fluoro-N-(6-methylspiro[3.3]heptan-2-yl)-1-[[4-(trifluoromethyl)phenyl]methyl]indole-7-carboxamide).

What is the SMILES notation for tris(5-chloro-N-(6-methylspiro[3.3]heptan-2-yl)-1-[[4-(trifluoromethyl)phenyl]methyl]indole-7-carboxamide);tris(6-fluoro-N-(6-methylspiro[3.3]heptan-2-yl)-1-[[4-(trifluoromethyl)phenyl]methyl]indole-7-carboxamide)?

The canonical SMILES for tris(5-chloro-N-(6-methylspiro[3.3]heptan-2-yl)-1-[[4-(trifluoromethyl)phenyl]methyl]indole-7-carboxamide);tris(6-fluoro-N-(6-methylspiro[3.3]heptan-2-yl)-1-[[4-(trifluoromethyl)phenyl]methyl]indole-7-carboxamide) is CC1CC2(C1)CC(NC(=O)c1c(F)ccc3ccn(Cc4ccc(C(F)(F)F)cc4)c13)C2.CC1CC2(C1)CC(NC(=O)c1c(F)ccc3ccn(Cc4ccc(C(F)(F)F)cc4)c13)C2.CC1CC2(C1)CC(NC(=O)c1c(F)ccc3ccn(Cc4ccc(C(F)(F)F)cc4)c13)C2.CC1CC2(C1)CC(NC(=O)c1cc(Cl)cc3ccn(Cc4ccc(C(F)(F)F)cc4)c13)C2.CC1CC2(C1)CC(NC(=O)c1cc(Cl)cc3ccn(Cc4ccc(C(F)(F)F)cc4)c13)C2.CC1CC2(C1)CC(NC(=O)c1cc(Cl)cc3ccn(Cc4ccc(C(F)(F)F)cc4)c13)C2.

What is the InChIKey of tris(5-chloro-N-(6-methylspiro[3.3]heptan-2-yl)-1-[[4-(trifluoromethyl)phenyl]methyl]indole-7-carboxamide);tris(6-fluoro-N-(6-methylspiro[3.3]heptan-2-yl)-1-[[4-(trifluoromethyl)phenyl]methyl]indole-7-carboxamide)?

The InChIKey is WAQDVFYLNJVRPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/3C25H24ClF3N2O.3C25H24F4N2O/c3*1-15-10-24(11-15)12-20(13-24)30-23(32)21-9-19(26)8-17-6-7-31(22(17)21)14-16-2-4-18(5-3-16)25(27,28)29;3*1-15-10-24(11-15)12-19(13-24)30-23(32)21-20(26)7-4-17-8-9-31(22(17)21)14-16-2-5-18(6-3-16)25(27,28)29/h3*2-9,15,20H,10-14H2,1H3,(H,30,32);3*2-9,15,19H,10-14H2,1H3,(H,30,32).

What are the key properties of tris(5-chloro-N-(6-methylspiro[3.3]heptan-2-yl)-1-[[4-(trifluoromethyl)phenyl]methyl]indole-7-carboxamide);tris(6-fluoro-N-(6-methylspiro[3.3]heptan-2-yl)-1-[[4-(trifluoromethyl)phenyl]methyl]indole-7-carboxamide)?

tris(5-chloro-N-(6-methylspiro[3.3]heptan-2-yl)-1-[[4-(trifluoromethyl)phenyl]methyl]indole-7-carboxamide);tris(6-fluoro-N-(6-methylspiro[3.3]heptan-2-yl)-1-[[4-(trifluoromethyl)phenyl]methyl]indole-7-carboxamide) has a molecular weight of 2716.20 g/mol, XLogP of 38.48, 24 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for tris(5-chloro-N-(6-methylspiro[3.3]heptan-2-yl)-1-[[4-(trifluoromethyl)phenyl]methyl]indole-7-carboxamide);tris(6-fluoro-N-(6-methylspiro[3.3]heptan-2-yl)-1-[[4-(trifluoromethyl)phenyl]methyl]indole-7-carboxamide) is sourced from PubChem (CID 161451903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).