4-chloro-N-[6-[1-methyl-2-[4-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]piperazine-1-carbonyl]indol-6-yl]oxy-3-pyridinyl]-3-(trifluoromethyl)benzamide;hydrochloride

C36H31Cl2F6N5O4 — CID 87473243

IUPAC4-chloro-N-[6-[1-methyl-2-[4-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]piperazine-1-carbonyl]indol-6-yl]oxy-3-pyridinyl]-3-(trifluoromethyl)benzamide;hydrochloride
SMILESCl.Cn1c(C(=O)N2CCN(Cc3ccc(OCC(F)(F)F)cc3)CC2)cc2ccc(Oc3ccc(NC(=O)c4ccc(Cl)c(C(F)(F)F)c4)cn3)cc21
InChIInChI=1S/C36H30ClF6N5O4.ClH/c1-46-30-18-27(52-32-11-6-25(19-44-32)45-33(49)24-5-10-29(37)28(16-24)36(41,42)43)9-4-23(30)17-31(46)34(50)48-14-12-47(13-15-48)20-22-2-7-26(8-3-22)51-21-35(38,39)40;/h2-11,16-19H,12-15,20-21H2,1H3,(H,45,49);1H
InChIKeyJFLXXQJUKGLGRV-UHFFFAOYSA-N
MW782.57 g/mol
LogP8.61
Rot. Bonds9

About 4-chloro-N-[6-[1-methyl-2-[4-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]piperazine-1-carbonyl]indol-6-yl]oxy-3-pyridinyl]-3-(trifluoromethyl)benzamide;hydrochloride

4-chloro-N-[6-[1-methyl-2-[4-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]piperazine-1-carbonyl]indol-6-yl]oxy-3-pyridinyl]-3-(trifluoromethyl)benzamide;hydrochloride (PubChem CID 87473243) has the molecular formula C36H31Cl2F6N5O4 and a molecular weight of 782.57 g/mol. Its IUPAC name is 4-chloro-N-[6-[1-methyl-2-[4-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]piperazine-1-carbonyl]indol-6-yl]oxy-3-pyridinyl]-3-(trifluoromethyl)benzamide;hydrochloride.

Molecular Properties

Compound Name4-chloro-N-[6-[1-methyl-2-[4-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]piperazine-1-carbonyl]indol-6-yl]oxy-3-pyridinyl]-3-(trifluoromethyl)benzamide;hydrochloride
PubChem CID87473243
Molecular FormulaC36H31Cl2F6N5O4
Molecular Weight782.57 g/mol
Exact Mass781.17
IUPAC Name4-chloro-N-[6-[1-methyl-2-[4-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]piperazine-1-carbonyl]indol-6-yl]oxy-3-pyridinyl]-3-(trifluoromethyl)benzamide;hydrochloride
SMILESCl.Cn1c(C(=O)N2CCN(Cc3ccc(OCC(F)(F)F)cc3)CC2)cc2ccc(Oc3ccc(NC(=O)c4ccc(Cl)c(C(F)(F)F)c4)cn3)cc21
InChIInChI=1S/C36H30ClF6N5O4.ClH/c1-46-30-18-27(52-32-11-6-25(19-44-32)45-33(49)24-5-10-29(37)28(16-24)36(41,42)43)9-4-23(30)17-31(46)34(50)48-14-12-47(13-15-48)20-22-2-7-26(8-3-22)51-21-35(38,39)40;/h2-11,16-19H,12-15,20-21H2,1H3,(H,45,49);1H
InChIKeyJFLXXQJUKGLGRV-UHFFFAOYSA-N
XLogP8.61
TPSA88.93 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500782.57
LogP ≤ 58.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 4-chloro-N-[6-[1-methyl-2-[4-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]piperazine-1-carbonyl]indol-6-yl]oxy-3-pyridinyl]-3-(trifluoromethyl)benzamide;hydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[6-[1-methyl-2-[4-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]piperazine-1-carbonyl]indol-6-yl]oxy-3-pyridinyl]-3-(trifluoromethyl)benzamide;hydrochloride?
The IUPAC name of 4-chloro-N-[6-[1-methyl-2-[4-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]piperazine-1-carbonyl]indol-6-yl]oxy-3-pyridinyl]-3-(trifluoromethyl)benzamide;hydrochloride (CID 87473243) is 4-chloro-N-[6-[1-methyl-2-[4-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]piperazine-1-carbonyl]indol-6-yl]oxy-3-pyridinyl]-3-(trifluoromethyl)benzamide;hydrochloride.
What is the SMILES notation for 4-chloro-N-[6-[1-methyl-2-[4-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]piperazine-1-carbonyl]indol-6-yl]oxy-3-pyridinyl]-3-(trifluoromethyl)benzamide;hydrochloride?
The canonical SMILES for 4-chloro-N-[6-[1-methyl-2-[4-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]piperazine-1-carbonyl]indol-6-yl]oxy-3-pyridinyl]-3-(trifluoromethyl)benzamide;hydrochloride is Cl.Cn1c(C(=O)N2CCN(Cc3ccc(OCC(F)(F)F)cc3)CC2)cc2ccc(Oc3ccc(NC(=O)c4ccc(Cl)c(C(F)(F)F)c4)cn3)cc21.
What is the InChIKey of 4-chloro-N-[6-[1-methyl-2-[4-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]piperazine-1-carbonyl]indol-6-yl]oxy-3-pyridinyl]-3-(trifluoromethyl)benzamide;hydrochloride?
The InChIKey is JFLXXQJUKGLGRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H30ClF6N5O4.ClH/c1-46-30-18-27(52-32-11-6-25(19-44-32)45-33(49)24-5-10-29(37)28(16-24)36(41,42)43)9-4-23(30)17-31(46)34(50)48-14-12-47(13-15-48)20-22-2-7-26(8-3-22)51-21-35(38,39)40;/h2-11,16-19H,12-15,20-21H2,1H3,(H,45,49);1H.
What are the key properties of 4-chloro-N-[6-[1-methyl-2-[4-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]piperazine-1-carbonyl]indol-6-yl]oxy-3-pyridinyl]-3-(trifluoromethyl)benzamide;hydrochloride?
4-chloro-N-[6-[1-methyl-2-[4-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]piperazine-1-carbonyl]indol-6-yl]oxy-3-pyridinyl]-3-(trifluoromethyl)benzamide;hydrochloride has a molecular weight of 782.57 g/mol, XLogP of 8.61, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[6-[1-methyl-2-[4-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]piperazine-1-carbonyl]indol-6-yl]oxy-3-pyridinyl]-3-(trifluoromethyl)benzamide;hydrochloride is sourced from PubChem (CID 87473243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).