3-(3,5-dimethyltriazol-4-yl)-5-[(S)-oxan-4-yl(phenyl)methyl]-7-[4-(trifluoromethyl)piperidin-1-yl]pyrido[3,2-b]indole

C33H35F3N6O — CID 122689884

IUPAC3-(3,5-dimethyltriazol-4-yl)-5-[(S)-oxan-4-yl(phenyl)methyl]-7-[4-(trifluoromethyl)piperidin-1-yl]pyrido[3,2-b]indole
SMILESCc1nnn(C)c1-c1cnc2c3ccc(N4CCC(C(F)(F)F)CC4)cc3n([C@H](c3ccccc3)C3CCOCC3)c2c1
InChIInChI=1S/C33H35F3N6O/c1-21-31(40(2)39-38-21)24-18-29-30(37-20-24)27-9-8-26(41-14-10-25(11-15-41)33(34,35)36)19-28(27)42(29)32(22-6-4-3-5-7-22)23-12-16-43-17-13-23/h3-9,18-20,23,25,32H,10-17H2,1-2H3/t32-/m1/s1
InChIKeyVOUJSECKBFDLDH-JGCGQSQUSA-N
MW588.68 g/mol
LogP7.09
Rot. Bonds5

About 3-(3,5-dimethyltriazol-4-yl)-5-[(S)-oxan-4-yl(phenyl)methyl]-7-[4-(trifluoromethyl)piperidin-1-yl]pyrido[3,2-b]indole

3-(3,5-dimethyltriazol-4-yl)-5-[(S)-oxan-4-yl(phenyl)methyl]-7-[4-(trifluoromethyl)piperidin-1-yl]pyrido[3,2-b]indole (PubChem CID 122689884) has the molecular formula C33H35F3N6O and a molecular weight of 588.68 g/mol. Its IUPAC name is 3-(3,5-dimethyltriazol-4-yl)-5-[(S)-oxan-4-yl(phenyl)methyl]-7-[4-(trifluoromethyl)piperidin-1-yl]pyrido[3,2-b]indole.

Molecular Properties

Compound Name3-(3,5-dimethyltriazol-4-yl)-5-[(S)-oxan-4-yl(phenyl)methyl]-7-[4-(trifluoromethyl)piperidin-1-yl]pyrido[3,2-b]indole
PubChem CID122689884
Molecular FormulaC33H35F3N6O
Molecular Weight588.68 g/mol
Exact Mass588.28
IUPAC Name3-(3,5-dimethyltriazol-4-yl)-5-[(S)-oxan-4-yl(phenyl)methyl]-7-[4-(trifluoromethyl)piperidin-1-yl]pyrido[3,2-b]indole
SMILESCc1nnn(C)c1-c1cnc2c3ccc(N4CCC(C(F)(F)F)CC4)cc3n([C@H](c3ccccc3)C3CCOCC3)c2c1
InChIInChI=1S/C33H35F3N6O/c1-21-31(40(2)39-38-21)24-18-29-30(37-20-24)27-9-8-26(41-14-10-25(11-15-41)33(34,35)36)19-28(27)42(29)32(22-6-4-3-5-7-22)23-12-16-43-17-13-23/h3-9,18-20,23,25,32H,10-17H2,1-2H3/t32-/m1/s1
InChIKeyVOUJSECKBFDLDH-JGCGQSQUSA-N
XLogP7.09
TPSA61.00 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500588.68
LogP ≤ 57.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-(3,5-dimethyltriazol-4-yl)-5-[(S)-oxan-4-yl(phenyl)methyl]-7-[4-(trifluoromethyl)piperidin-1-yl]pyrido[3,2-b]indole?
The IUPAC name of 3-(3,5-dimethyltriazol-4-yl)-5-[(S)-oxan-4-yl(phenyl)methyl]-7-[4-(trifluoromethyl)piperidin-1-yl]pyrido[3,2-b]indole (CID 122689884) is 3-(3,5-dimethyltriazol-4-yl)-5-[(S)-oxan-4-yl(phenyl)methyl]-7-[4-(trifluoromethyl)piperidin-1-yl]pyrido[3,2-b]indole.
What is the SMILES notation for 3-(3,5-dimethyltriazol-4-yl)-5-[(S)-oxan-4-yl(phenyl)methyl]-7-[4-(trifluoromethyl)piperidin-1-yl]pyrido[3,2-b]indole?
The canonical SMILES for 3-(3,5-dimethyltriazol-4-yl)-5-[(S)-oxan-4-yl(phenyl)methyl]-7-[4-(trifluoromethyl)piperidin-1-yl]pyrido[3,2-b]indole is Cc1nnn(C)c1-c1cnc2c3ccc(N4CCC(C(F)(F)F)CC4)cc3n([C@H](c3ccccc3)C3CCOCC3)c2c1.
What is the InChIKey of 3-(3,5-dimethyltriazol-4-yl)-5-[(S)-oxan-4-yl(phenyl)methyl]-7-[4-(trifluoromethyl)piperidin-1-yl]pyrido[3,2-b]indole?
The InChIKey is VOUJSECKBFDLDH-JGCGQSQUSA-N. The full InChI is InChI=1S/C33H35F3N6O/c1-21-31(40(2)39-38-21)24-18-29-30(37-20-24)27-9-8-26(41-14-10-25(11-15-41)33(34,35)36)19-28(27)42(29)32(22-6-4-3-5-7-22)23-12-16-43-17-13-23/h3-9,18-20,23,25,32H,10-17H2,1-2H3/t32-/m1/s1.
What are the key properties of 3-(3,5-dimethyltriazol-4-yl)-5-[(S)-oxan-4-yl(phenyl)methyl]-7-[4-(trifluoromethyl)piperidin-1-yl]pyrido[3,2-b]indole?
3-(3,5-dimethyltriazol-4-yl)-5-[(S)-oxan-4-yl(phenyl)methyl]-7-[4-(trifluoromethyl)piperidin-1-yl]pyrido[3,2-b]indole has a molecular weight of 588.68 g/mol, XLogP of 7.09, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,5-dimethyltriazol-4-yl)-5-[(S)-oxan-4-yl(phenyl)methyl]-7-[4-(trifluoromethyl)piperidin-1-yl]pyrido[3,2-b]indole is sourced from PubChem (CID 122689884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).