8-[[(S)-(3-acetylphenyl)-[1-(1-tert-butylpiperidin-4-yl)triazol-4-yl]methyl]amino]-6-chloro-4-(3-chloro-4-fluoroanilino)quinoline-3-carbonitrile

C36H35Cl2FN8O — CID 155314511

IUPAC8-[[(S)-(3-acetylphenyl)-[1-(1-tert-butylpiperidin-4-yl)triazol-4-yl]methyl]amino]-6-chloro-4-(3-chloro-4-fluoroanilino)quinoline-3-carbonitrile
SMILESCC(=O)c1cccc([C@H](Nc2cc(Cl)cc3c(Nc4ccc(F)c(Cl)c4)c(C#N)cnc23)c2cn(C3CCN(C(C)(C)C)CC3)nn2)c1
InChIInChI=1S/C36H35Cl2FN8O/c1-21(48)22-6-5-7-23(14-22)34(32-20-47(45-44-32)27-10-12-46(13-11-27)36(2,3)4)43-31-16-25(37)15-28-33(24(18-40)19-41-35(28)31)42-26-8-9-30(39)29(38)17-26/h5-9,14-17,19-20,27,34,43H,10-13H2,1-4H3,(H,41,42)/t34-/m0/s1
InChIKeyQOOSLIMOVYCZQY-UMSFTDKQSA-N
MW685.64 g/mol
LogP8.73
Rot. Bonds8

About 8-[[(S)-(3-acetylphenyl)-[1-(1-tert-butylpiperidin-4-yl)triazol-4-yl]methyl]amino]-6-chloro-4-(3-chloro-4-fluoroanilino)quinoline-3-carbonitrile

8-[[(S)-(3-acetylphenyl)-[1-(1-tert-butylpiperidin-4-yl)triazol-4-yl]methyl]amino]-6-chloro-4-(3-chloro-4-fluoroanilino)quinoline-3-carbonitrile (PubChem CID 155314511) has the molecular formula C36H35Cl2FN8O and a molecular weight of 685.64 g/mol. Its IUPAC name is 8-[[(S)-(3-acetylphenyl)-[1-(1-tert-butylpiperidin-4-yl)triazol-4-yl]methyl]amino]-6-chloro-4-(3-chloro-4-fluoroanilino)quinoline-3-carbonitrile.

Molecular Properties

Compound Name8-[[(S)-(3-acetylphenyl)-[1-(1-tert-butylpiperidin-4-yl)triazol-4-yl]methyl]amino]-6-chloro-4-(3-chloro-4-fluoroanilino)quinoline-3-carbonitrile
PubChem CID155314511
Molecular FormulaC36H35Cl2FN8O
Molecular Weight685.64 g/mol
Exact Mass684.23
IUPAC Name8-[[(S)-(3-acetylphenyl)-[1-(1-tert-butylpiperidin-4-yl)triazol-4-yl]methyl]amino]-6-chloro-4-(3-chloro-4-fluoroanilino)quinoline-3-carbonitrile
SMILESCC(=O)c1cccc([C@H](Nc2cc(Cl)cc3c(Nc4ccc(F)c(Cl)c4)c(C#N)cnc23)c2cn(C3CCN(C(C)(C)C)CC3)nn2)c1
InChIInChI=1S/C36H35Cl2FN8O/c1-21(48)22-6-5-7-23(14-22)34(32-20-47(45-44-32)27-10-12-46(13-11-27)36(2,3)4)43-31-16-25(37)15-28-33(24(18-40)19-41-35(28)31)42-26-8-9-30(39)29(38)17-26/h5-9,14-17,19-20,27,34,43H,10-13H2,1-4H3,(H,41,42)/t34-/m0/s1
InChIKeyQOOSLIMOVYCZQY-UMSFTDKQSA-N
XLogP8.73
TPSA111.76 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500685.64
LogP ≤ 58.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 8-[[(S)-(3-acetylphenyl)-[1-(1-tert-butylpiperidin-4-yl)triazol-4-yl]methyl]amino]-6-chloro-4-(3-chloro-4-fluoroanilino)quinoline-3-carbonitrile?
The IUPAC name of 8-[[(S)-(3-acetylphenyl)-[1-(1-tert-butylpiperidin-4-yl)triazol-4-yl]methyl]amino]-6-chloro-4-(3-chloro-4-fluoroanilino)quinoline-3-carbonitrile (CID 155314511) is 8-[[(S)-(3-acetylphenyl)-[1-(1-tert-butylpiperidin-4-yl)triazol-4-yl]methyl]amino]-6-chloro-4-(3-chloro-4-fluoroanilino)quinoline-3-carbonitrile.
What is the SMILES notation for 8-[[(S)-(3-acetylphenyl)-[1-(1-tert-butylpiperidin-4-yl)triazol-4-yl]methyl]amino]-6-chloro-4-(3-chloro-4-fluoroanilino)quinoline-3-carbonitrile?
The canonical SMILES for 8-[[(S)-(3-acetylphenyl)-[1-(1-tert-butylpiperidin-4-yl)triazol-4-yl]methyl]amino]-6-chloro-4-(3-chloro-4-fluoroanilino)quinoline-3-carbonitrile is CC(=O)c1cccc([C@H](Nc2cc(Cl)cc3c(Nc4ccc(F)c(Cl)c4)c(C#N)cnc23)c2cn(C3CCN(C(C)(C)C)CC3)nn2)c1.
What is the InChIKey of 8-[[(S)-(3-acetylphenyl)-[1-(1-tert-butylpiperidin-4-yl)triazol-4-yl]methyl]amino]-6-chloro-4-(3-chloro-4-fluoroanilino)quinoline-3-carbonitrile?
The InChIKey is QOOSLIMOVYCZQY-UMSFTDKQSA-N. The full InChI is InChI=1S/C36H35Cl2FN8O/c1-21(48)22-6-5-7-23(14-22)34(32-20-47(45-44-32)27-10-12-46(13-11-27)36(2,3)4)43-31-16-25(37)15-28-33(24(18-40)19-41-35(28)31)42-26-8-9-30(39)29(38)17-26/h5-9,14-17,19-20,27,34,43H,10-13H2,1-4H3,(H,41,42)/t34-/m0/s1.
What are the key properties of 8-[[(S)-(3-acetylphenyl)-[1-(1-tert-butylpiperidin-4-yl)triazol-4-yl]methyl]amino]-6-chloro-4-(3-chloro-4-fluoroanilino)quinoline-3-carbonitrile?
8-[[(S)-(3-acetylphenyl)-[1-(1-tert-butylpiperidin-4-yl)triazol-4-yl]methyl]amino]-6-chloro-4-(3-chloro-4-fluoroanilino)quinoline-3-carbonitrile has a molecular weight of 685.64 g/mol, XLogP of 8.73, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[[(S)-(3-acetylphenyl)-[1-(1-tert-butylpiperidin-4-yl)triazol-4-yl]methyl]amino]-6-chloro-4-(3-chloro-4-fluoroanilino)quinoline-3-carbonitrile is sourced from PubChem (CID 155314511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).