2-[[2-chloro-5-(trifluoromethyl)-4-pyridinyl]amino]-N-methylbenzamide;3-(cyclohexen-1-yl)-1H-indol-5-amine;methane;bis(N-methyl-2-[[2-[[3-(1,2,3,6-tetrahydropyridin-4-yl)-1H-inden-5-yl]amino]-5-(trifluoromethyl)-4-pyridinyl]amino]benzamide)

C85H83ClF9N15O3 — CID 157366940

IUPAC2-[[2-chloro-5-(trifluoromethyl)-4-pyridinyl]amino]-N-methylbenzamide;3-(cyclohexen-1-yl)-1H-indol-5-amine;methane;bis(N-methyl-2-[[2-[[3-(1,2,3,6-tetrahydropyridin-4-yl)-1H-inden-5-yl]amino]-5-(trifluoromethyl)-4-pyridinyl]amino]benzamide)
SMILESC.CNC(=O)c1ccccc1Nc1cc(Cl)ncc1C(F)(F)F.CNC(=O)c1ccccc1Nc1cc(Nc2ccc3c(c2)C(C2=CCNCC2)=CC3)ncc1C(F)(F)F.CNC(=O)c1ccccc1Nc1cc(Nc2ccc3c(c2)C(C2=CCNCC2)=CC3)ncc1C(F)(F)F.Nc1ccc2[nH]cc(C3=CCCCC3)c2c1
InChIInChI=1S/2C28H26F3N5O.C14H11ClF3N3O.C14H16N2.CH4/c2*1-32-27(37)21-4-2-3-5-24(21)36-25-15-26(34-16-23(25)28(29,30)31)35-19-8-6-17-7-9-20(22(17)14-19)18-10-12-33-13-11-18;1-19-13(22)8-4-2-3-5-10(8)21-11-6-12(15)20-7-9(11)14(16,17)18;15-11-6-7-14-12(8-11)13(9-16-14)10-4-2-1-3-5-10;/h2*2-6,8-10,14-16,33H,7,11-13H2,1H3,(H,32,37)(H2,34,35,36);2-7H,1H3,(H,19,22)(H,20,21);4,6-9,16H,1-3,5,15H2;1H4
InChIKeyBJHKAYMFFRNKNF-UHFFFAOYSA-N
MW1569.14 g/mol
LogP19.81
Rot. Bonds16

About 2-[[2-chloro-5-(trifluoromethyl)-4-pyridinyl]amino]-N-methylbenzamide;3-(cyclohexen-1-yl)-1H-indol-5-amine;methane;bis(N-methyl-2-[[2-[[3-(1,2,3,6-tetrahydropyridin-4-yl)-1H-inden-5-yl]amino]-5-(trifluoromethyl)-4-pyridinyl]amino]benzamide)

2-[[2-chloro-5-(trifluoromethyl)-4-pyridinyl]amino]-N-methylbenzamide;3-(cyclohexen-1-yl)-1H-indol-5-amine;methane;bis(N-methyl-2-[[2-[[3-(1,2,3,6-tetrahydropyridin-4-yl)-1H-inden-5-yl]amino]-5-(trifluoromethyl)-4-pyridinyl]amino]benzamide) (PubChem CID 157366940) has the molecular formula C85H83ClF9N15O3 and a molecular weight of 1569.14 g/mol. Its IUPAC name is 2-[[2-chloro-5-(trifluoromethyl)-4-pyridinyl]amino]-N-methylbenzamide;3-(cyclohexen-1-yl)-1H-indol-5-amine;methane;bis(N-methyl-2-[[2-[[3-(1,2,3,6-tetrahydropyridin-4-yl)-1H-inden-5-yl]amino]-5-(trifluoromethyl)-4-pyridinyl]amino]benzamide).

Molecular Properties

Compound Name2-[[2-chloro-5-(trifluoromethyl)-4-pyridinyl]amino]-N-methylbenzamide;3-(cyclohexen-1-yl)-1H-indol-5-amine;methane;bis(N-methyl-2-[[2-[[3-(1,2,3,6-tetrahydropyridin-4-yl)-1H-inden-5-yl]amino]-5-(trifluoromethyl)-4-pyridinyl]amino]benzamide)
PubChem CID157366940
Molecular FormulaC85H83ClF9N15O3
Molecular Weight1569.14 g/mol
Exact Mass1567.63
IUPAC Name2-[[2-chloro-5-(trifluoromethyl)-4-pyridinyl]amino]-N-methylbenzamide;3-(cyclohexen-1-yl)-1H-indol-5-amine;methane;bis(N-methyl-2-[[2-[[3-(1,2,3,6-tetrahydropyridin-4-yl)-1H-inden-5-yl]amino]-5-(trifluoromethyl)-4-pyridinyl]amino]benzamide)
SMILESC.CNC(=O)c1ccccc1Nc1cc(Cl)ncc1C(F)(F)F.CNC(=O)c1ccccc1Nc1cc(Nc2ccc3c(c2)C(C2=CCNCC2)=CC3)ncc1C(F)(F)F.CNC(=O)c1ccccc1Nc1cc(Nc2ccc3c(c2)C(C2=CCNCC2)=CC3)ncc1C(F)(F)F.Nc1ccc2[nH]cc(C3=CCCCC3)c2c1
InChIInChI=1S/2C28H26F3N5O.C14H11ClF3N3O.C14H16N2.CH4/c2*1-32-27(37)21-4-2-3-5-24(21)36-25-15-26(34-16-23(25)28(29,30)31)35-19-8-6-17-7-9-20(22(17)14-19)18-10-12-33-13-11-18;1-19-13(22)8-4-2-3-5-10(8)21-11-6-12(15)20-7-9(11)14(16,17)18;15-11-6-7-14-12(8-11)13(9-16-14)10-4-2-1-3-5-10;/h2*2-6,8-10,14-16,33H,7,11-13H2,1H3,(H,32,37)(H2,34,35,36);2-7H,1H3,(H,19,22)(H,20,21);4,6-9,16H,1-3,5,15H2;1H4
InChIKeyBJHKAYMFFRNKNF-UHFFFAOYSA-N
XLogP19.81
TPSA251.99 Ų
H-Bond Donors12
H-Bond Acceptors14
Rotatable Bonds16
Heavy Atoms113
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001569.14
LogP ≤ 519.81
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

Analyze 2-[[2-chloro-5-(trifluoromethyl)-4-pyridinyl]amino]-N-methylbenzamide;3-(cyclohexen-1-yl)-1H-indol-5-amine;methane;bis(N-methyl-2-[[2-[[3-(1,2,3,6-tetrahydropyridin-4-yl)-1H-inden-5-yl]amino]-5-(trifluoromethyl)-4-pyridinyl]amino]benzamide) with MolForge

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Related Compounds

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CID 119099044
N-methyl-2-[[2-[[3-(1,2,3,6-tetrahydropyridin-4-yl)-1H-indol-5-yl]amino]-5-(trifluoromethyl)-4-pyridinyl]amino]benzamide;bis(2,2,2-trifluoroacetic acid)
CID 117075687
3-Chloro-2-fluoro-n-[4-methyl-3-(9h-pyrimido[4,5-b]indol-7-yl)phenyl]-5-(trifluoromethyl)benzamide
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CID 66958310
N-[(3-chloro-6-fluoro-1H-indol-5-yl)methyl]-3-(6-methylquinolin-3-yl)-2,3-dihydro-1H-pyrrolo[2,3-b]pyridine-5-carboxamide
CID 124183783
N-[4-[4-[[5-chloro-4-(5-fluoro-1H-indol-3-yl)pyrimidin-2-yl]amino]piperidine-1-carbonyl]-2-(4-methylpiperazin-1-yl)phenyl]prop-2-enamide
CID 141521535
N-[4-[(3R,4R)-4-[[5-chloro-4-(6-fluoro-1H-indol-3-yl)pyrimidin-2-yl]amino]-3-fluoropiperidine-1-carbonyl]-2-(4-methylpiperazin-1-yl)phenyl]prop-2-enamide
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N-[4-[4-[[5-chloro-4-(6-fluoro-1H-indol-3-yl)pyrimidin-2-yl]amino]piperidine-1-carbonyl]-2-(4-methylpiperazin-1-yl)phenyl]prop-2-enamide
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N-[4-[4-[[5-chloro-4-(6-fluoro-1H-indol-3-yl)pyrimidin-2-yl]amino]-3-fluoropiperidine-1-carbonyl]-2-(4-methylpiperazin-1-yl)phenyl]prop-2-enamide
CID 141521576
N-[4-[(3S,4S)-4-[[5-chloro-4-(6-fluoro-1H-indol-3-yl)pyrimidin-2-yl]amino]-3-fluoropiperidine-1-carbonyl]-2-(4-methylpiperazin-1-yl)phenyl]prop-2-enamide
CID 141521591

Frequently Asked Questions

What is the IUPAC name of 2-[[2-chloro-5-(trifluoromethyl)-4-pyridinyl]amino]-N-methylbenzamide;3-(cyclohexen-1-yl)-1H-indol-5-amine;methane;bis(N-methyl-2-[[2-[[3-(1,2,3,6-tetrahydropyridin-4-yl)-1H-inden-5-yl]amino]-5-(trifluoromethyl)-4-pyridinyl]amino]benzamide)?
The IUPAC name of 2-[[2-chloro-5-(trifluoromethyl)-4-pyridinyl]amino]-N-methylbenzamide;3-(cyclohexen-1-yl)-1H-indol-5-amine;methane;bis(N-methyl-2-[[2-[[3-(1,2,3,6-tetrahydropyridin-4-yl)-1H-inden-5-yl]amino]-5-(trifluoromethyl)-4-pyridinyl]amino]benzamide) (CID 157366940) is 2-[[2-chloro-5-(trifluoromethyl)-4-pyridinyl]amino]-N-methylbenzamide;3-(cyclohexen-1-yl)-1H-indol-5-amine;methane;bis(N-methyl-2-[[2-[[3-(1,2,3,6-tetrahydropyridin-4-yl)-1H-inden-5-yl]amino]-5-(trifluoromethyl)-4-pyridinyl]amino]benzamide).
What is the SMILES notation for 2-[[2-chloro-5-(trifluoromethyl)-4-pyridinyl]amino]-N-methylbenzamide;3-(cyclohexen-1-yl)-1H-indol-5-amine;methane;bis(N-methyl-2-[[2-[[3-(1,2,3,6-tetrahydropyridin-4-yl)-1H-inden-5-yl]amino]-5-(trifluoromethyl)-4-pyridinyl]amino]benzamide)?
The canonical SMILES for 2-[[2-chloro-5-(trifluoromethyl)-4-pyridinyl]amino]-N-methylbenzamide;3-(cyclohexen-1-yl)-1H-indol-5-amine;methane;bis(N-methyl-2-[[2-[[3-(1,2,3,6-tetrahydropyridin-4-yl)-1H-inden-5-yl]amino]-5-(trifluoromethyl)-4-pyridinyl]amino]benzamide) is C.CNC(=O)c1ccccc1Nc1cc(Cl)ncc1C(F)(F)F.CNC(=O)c1ccccc1Nc1cc(Nc2ccc3c(c2)C(C2=CCNCC2)=CC3)ncc1C(F)(F)F.CNC(=O)c1ccccc1Nc1cc(Nc2ccc3c(c2)C(C2=CCNCC2)=CC3)ncc1C(F)(F)F.Nc1ccc2[nH]cc(C3=CCCCC3)c2c1.
What is the InChIKey of 2-[[2-chloro-5-(trifluoromethyl)-4-pyridinyl]amino]-N-methylbenzamide;3-(cyclohexen-1-yl)-1H-indol-5-amine;methane;bis(N-methyl-2-[[2-[[3-(1,2,3,6-tetrahydropyridin-4-yl)-1H-inden-5-yl]amino]-5-(trifluoromethyl)-4-pyridinyl]amino]benzamide)?
The InChIKey is BJHKAYMFFRNKNF-UHFFFAOYSA-N. The full InChI is InChI=1S/2C28H26F3N5O.C14H11ClF3N3O.C14H16N2.CH4/c2*1-32-27(37)21-4-2-3-5-24(21)36-25-15-26(34-16-23(25)28(29,30)31)35-19-8-6-17-7-9-20(22(17)14-19)18-10-12-33-13-11-18;1-19-13(22)8-4-2-3-5-10(8)21-11-6-12(15)20-7-9(11)14(16,17)18;15-11-6-7-14-12(8-11)13(9-16-14)10-4-2-1-3-5-10;/h2*2-6,8-10,14-16,33H,7,11-13H2,1H3,(H,32,37)(H2,34,35,36);2-7H,1H3,(H,19,22)(H,20,21);4,6-9,16H,1-3,5,15H2;1H4.
What are the key properties of 2-[[2-chloro-5-(trifluoromethyl)-4-pyridinyl]amino]-N-methylbenzamide;3-(cyclohexen-1-yl)-1H-indol-5-amine;methane;bis(N-methyl-2-[[2-[[3-(1,2,3,6-tetrahydropyridin-4-yl)-1H-inden-5-yl]amino]-5-(trifluoromethyl)-4-pyridinyl]amino]benzamide)?
2-[[2-chloro-5-(trifluoromethyl)-4-pyridinyl]amino]-N-methylbenzamide;3-(cyclohexen-1-yl)-1H-indol-5-amine;methane;bis(N-methyl-2-[[2-[[3-(1,2,3,6-tetrahydropyridin-4-yl)-1H-inden-5-yl]amino]-5-(trifluoromethyl)-4-pyridinyl]amino]benzamide) has a molecular weight of 1569.14 g/mol, XLogP of 19.81, 16 rotatable bonds, 12 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-chloro-5-(trifluoromethyl)-4-pyridinyl]amino]-N-methylbenzamide;3-(cyclohexen-1-yl)-1H-indol-5-amine;methane;bis(N-methyl-2-[[2-[[3-(1,2,3,6-tetrahydropyridin-4-yl)-1H-inden-5-yl]amino]-5-(trifluoromethyl)-4-pyridinyl]amino]benzamide) is sourced from PubChem (CID 157366940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).