N-(6-chloro-9H-pyrido[3,4-b]indol-8-yl)-4-[2-[4-hydroxy-4-(trifluoromethyl)piperidin-1-yl]-2-oxoethyl]-6,6-dimethylmorpholine-3-carboxamide

C26H29ClF3N5O4 — CID 72630364

About N-(6-chloro-9H-pyrido[3,4-b]indol-8-yl)-4-[2-[4-hydroxy-4-(trifluoromethyl)piperidin-1-yl]-2-oxoethyl]-6,6-dimethylmorpholine-3-carboxamide

N-(6-chloro-9H-pyrido[3,4-b]indol-8-yl)-4-[2-[4-hydroxy-4-(trifluoromethyl)piperidin-1-yl]-2-oxoethyl]-6,6-dimethylmorpholine-3-carboxamide (PubChem CID 72630364) has the molecular formula C26H29ClF3N5O4 and a molecular weight of 568.00 g/mol. Its IUPAC name is N-(6-chloro-9H-pyrido[3,4-b]indol-8-yl)-4-[2-[4-hydroxy-4-(trifluoromethyl)piperidin-1-yl]-2-oxoethyl]-6,6-dimethylmorpholine-3-carboxamide.

Molecular Properties

• Compound Name: N-(6-chloro-9H-pyrido[3,4-b]indol-8-yl)-4-[2-[4-hydroxy-4-(trifluoromethyl)piperidin-1-yl]-2-oxoethyl]-6,6-dimethylmorpholine-3-carboxamide
• PubChem CID: 72630364
• Molecular Formula: C26H29ClF3N5O4
• Molecular Weight: 568.00 g/mol
• Exact Mass: 567.19
• IUPAC Name: N-(6-chloro-9H-pyrido[3,4-b]indol-8-yl)-4-[2-[4-hydroxy-4-(trifluoromethyl)piperidin-1-yl]-2-oxoethyl]-6,6-dimethylmorpholine-3-carboxamide
• SMILES: CC1(C)CN(CC(=O)N2CCC(O)(C(F)(F)F)CC2)C(C(=O)Nc2cc(Cl)cc3c2[nH]c2cnccc23)CO1
• InChI: InChI=1S/C26H29ClF3N5O4/c1-24(2)14-35(12-21(36)34-7-4-25(38,5-8-34)26(28,29)30)20(13-39-24)23(37)33-18-10-15(27)9-17-16-3-6-31-11-19(16)32-22(17)18/h3,6,9-11,20,32,38H,4-5,7-8,12-14H2,1-2H3,(H,33,37)
• InChIKey: PZUKSJBRWMFXBB-UHFFFAOYSA-N
• XLogP: 3.70
• TPSA: 110.79 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	568.00
LogP ≤ 5	3.70
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-(6-chloro-9H-pyrido[3,4-b]indol-8-yl)-4-[2-[4-hydroxy-4-(trifluoromethyl)piperidin-1-yl]-2-oxoethyl]-6,6-dimethylmorpholine-3-carboxamide?

The IUPAC name of N-(6-chloro-9H-pyrido[3,4-b]indol-8-yl)-4-[2-[4-hydroxy-4-(trifluoromethyl)piperidin-1-yl]-2-oxoethyl]-6,6-dimethylmorpholine-3-carboxamide (CID 72630364) is N-(6-chloro-9H-pyrido[3,4-b]indol-8-yl)-4-[2-[4-hydroxy-4-(trifluoromethyl)piperidin-1-yl]-2-oxoethyl]-6,6-dimethylmorpholine-3-carboxamide.

What is the SMILES notation for N-(6-chloro-9H-pyrido[3,4-b]indol-8-yl)-4-[2-[4-hydroxy-4-(trifluoromethyl)piperidin-1-yl]-2-oxoethyl]-6,6-dimethylmorpholine-3-carboxamide?

The canonical SMILES for N-(6-chloro-9H-pyrido[3,4-b]indol-8-yl)-4-[2-[4-hydroxy-4-(trifluoromethyl)piperidin-1-yl]-2-oxoethyl]-6,6-dimethylmorpholine-3-carboxamide is CC1(C)CN(CC(=O)N2CCC(O)(C(F)(F)F)CC2)C(C(=O)Nc2cc(Cl)cc3c2[nH]c2cnccc23)CO1.

What is the InChIKey of N-(6-chloro-9H-pyrido[3,4-b]indol-8-yl)-4-[2-[4-hydroxy-4-(trifluoromethyl)piperidin-1-yl]-2-oxoethyl]-6,6-dimethylmorpholine-3-carboxamide?

The InChIKey is PZUKSJBRWMFXBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29ClF3N5O4/c1-24(2)14-35(12-21(36)34-7-4-25(38,5-8-34)26(28,29)30)20(13-39-24)23(37)33-18-10-15(27)9-17-16-3-6-31-11-19(16)32-22(17)18/h3,6,9-11,20,32,38H,4-5,7-8,12-14H2,1-2H3,(H,33,37).

What are the key properties of N-(6-chloro-9H-pyrido[3,4-b]indol-8-yl)-4-[2-[4-hydroxy-4-(trifluoromethyl)piperidin-1-yl]-2-oxoethyl]-6,6-dimethylmorpholine-3-carboxamide?

N-(6-chloro-9H-pyrido[3,4-b]indol-8-yl)-4-[2-[4-hydroxy-4-(trifluoromethyl)piperidin-1-yl]-2-oxoethyl]-6,6-dimethylmorpholine-3-carboxamide has a molecular weight of 568.00 g/mol, XLogP of 3.70, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-(6-chloro-9H-pyrido[3,4-b]indol-8-yl)-4-[2-[4-hydroxy-4-(trifluoromethyl)piperidin-1-yl]-2-oxoethyl]-6,6-dimethylmorpholine-3-carboxamide is sourced from PubChem (CID 72630364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).