N-methyl-3-[6-[1-methyl-2-[(2R)-2-methyl-4-(pyridin-2-ylmethyl)piperazine-1-carbonyl]indol-5-yl]oxy-3-pyridinyl]-4-(trifluoromethyl)benzamide

C35H33F3N6O3 — CID 68500084

IUPACN-methyl-3-[6-[1-methyl-2-[(2R)-2-methyl-4-(pyridin-2-ylmethyl)piperazine-1-carbonyl]indol-5-yl]oxy-3-pyridinyl]-4-(trifluoromethyl)benzamide
SMILESCNC(=O)c1ccc(C(F)(F)F)c(-c2ccc(Oc3ccc4c(c3)cc(C(=O)N3CCN(Cc5ccccn5)C[C@H]3C)n4C)nc2)c1
InChIInChI=1S/C35H33F3N6O3/c1-22-20-43(21-26-6-4-5-13-40-26)14-15-44(22)34(46)31-18-25-16-27(9-11-30(25)42(31)3)47-32-12-8-24(19-41-32)28-17-23(33(45)39-2)7-10-29(28)35(36,37)38/h4-13,16-19,22H,14-15,20-21H2,1-3H3,(H,39,45)/t22-/m1/s1
InChIKeyXKSPMTOEXODZTN-JOCHJYFZSA-N
MW642.68 g/mol
LogP6.15
Rot. Bonds7

About N-methyl-3-[6-[1-methyl-2-[(2R)-2-methyl-4-(pyridin-2-ylmethyl)piperazine-1-carbonyl]indol-5-yl]oxy-3-pyridinyl]-4-(trifluoromethyl)benzamide

N-methyl-3-[6-[1-methyl-2-[(2R)-2-methyl-4-(pyridin-2-ylmethyl)piperazine-1-carbonyl]indol-5-yl]oxy-3-pyridinyl]-4-(trifluoromethyl)benzamide (PubChem CID 68500084) has the molecular formula C35H33F3N6O3 and a molecular weight of 642.68 g/mol. Its IUPAC name is N-methyl-3-[6-[1-methyl-2-[(2R)-2-methyl-4-(pyridin-2-ylmethyl)piperazine-1-carbonyl]indol-5-yl]oxy-3-pyridinyl]-4-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-methyl-3-[6-[1-methyl-2-[(2R)-2-methyl-4-(pyridin-2-ylmethyl)piperazine-1-carbonyl]indol-5-yl]oxy-3-pyridinyl]-4-(trifluoromethyl)benzamide
PubChem CID68500084
Molecular FormulaC35H33F3N6O3
Molecular Weight642.68 g/mol
Exact Mass642.26
IUPAC NameN-methyl-3-[6-[1-methyl-2-[(2R)-2-methyl-4-(pyridin-2-ylmethyl)piperazine-1-carbonyl]indol-5-yl]oxy-3-pyridinyl]-4-(trifluoromethyl)benzamide
SMILESCNC(=O)c1ccc(C(F)(F)F)c(-c2ccc(Oc3ccc4c(c3)cc(C(=O)N3CCN(Cc5ccccn5)C[C@H]3C)n4C)nc2)c1
InChIInChI=1S/C35H33F3N6O3/c1-22-20-43(21-26-6-4-5-13-40-26)14-15-44(22)34(46)31-18-25-16-27(9-11-30(25)42(31)3)47-32-12-8-24(19-41-32)28-17-23(33(45)39-2)7-10-29(28)35(36,37)38/h4-13,16-19,22H,14-15,20-21H2,1-3H3,(H,39,45)/t22-/m1/s1
InChIKeyXKSPMTOEXODZTN-JOCHJYFZSA-N
XLogP6.15
TPSA92.59 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500642.68
LogP ≤ 56.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze N-methyl-3-[6-[1-methyl-2-[(2R)-2-methyl-4-(pyridin-2-ylmethyl)piperazine-1-carbonyl]indol-5-yl]oxy-3-pyridinyl]-4-(trifluoromethyl)benzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-methyl-3-[6-[1-methyl-2-[(2R)-2-methyl-4-(pyridin-2-ylmethyl)piperazine-1-carbonyl]indol-5-yl]oxy-3-pyridinyl]-4-(trifluoromethyl)benzamide?
The IUPAC name of N-methyl-3-[6-[1-methyl-2-[(2R)-2-methyl-4-(pyridin-2-ylmethyl)piperazine-1-carbonyl]indol-5-yl]oxy-3-pyridinyl]-4-(trifluoromethyl)benzamide (CID 68500084) is N-methyl-3-[6-[1-methyl-2-[(2R)-2-methyl-4-(pyridin-2-ylmethyl)piperazine-1-carbonyl]indol-5-yl]oxy-3-pyridinyl]-4-(trifluoromethyl)benzamide.
What is the SMILES notation for N-methyl-3-[6-[1-methyl-2-[(2R)-2-methyl-4-(pyridin-2-ylmethyl)piperazine-1-carbonyl]indol-5-yl]oxy-3-pyridinyl]-4-(trifluoromethyl)benzamide?
The canonical SMILES for N-methyl-3-[6-[1-methyl-2-[(2R)-2-methyl-4-(pyridin-2-ylmethyl)piperazine-1-carbonyl]indol-5-yl]oxy-3-pyridinyl]-4-(trifluoromethyl)benzamide is CNC(=O)c1ccc(C(F)(F)F)c(-c2ccc(Oc3ccc4c(c3)cc(C(=O)N3CCN(Cc5ccccn5)C[C@H]3C)n4C)nc2)c1.
What is the InChIKey of N-methyl-3-[6-[1-methyl-2-[(2R)-2-methyl-4-(pyridin-2-ylmethyl)piperazine-1-carbonyl]indol-5-yl]oxy-3-pyridinyl]-4-(trifluoromethyl)benzamide?
The InChIKey is XKSPMTOEXODZTN-JOCHJYFZSA-N. The full InChI is InChI=1S/C35H33F3N6O3/c1-22-20-43(21-26-6-4-5-13-40-26)14-15-44(22)34(46)31-18-25-16-27(9-11-30(25)42(31)3)47-32-12-8-24(19-41-32)28-17-23(33(45)39-2)7-10-29(28)35(36,37)38/h4-13,16-19,22H,14-15,20-21H2,1-3H3,(H,39,45)/t22-/m1/s1.
What are the key properties of N-methyl-3-[6-[1-methyl-2-[(2R)-2-methyl-4-(pyridin-2-ylmethyl)piperazine-1-carbonyl]indol-5-yl]oxy-3-pyridinyl]-4-(trifluoromethyl)benzamide?
N-methyl-3-[6-[1-methyl-2-[(2R)-2-methyl-4-(pyridin-2-ylmethyl)piperazine-1-carbonyl]indol-5-yl]oxy-3-pyridinyl]-4-(trifluoromethyl)benzamide has a molecular weight of 642.68 g/mol, XLogP of 6.15, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-3-[6-[1-methyl-2-[(2R)-2-methyl-4-(pyridin-2-ylmethyl)piperazine-1-carbonyl]indol-5-yl]oxy-3-pyridinyl]-4-(trifluoromethyl)benzamide is sourced from PubChem (CID 68500084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).