N-methyl-N-(1-methylpiperidin-4-yl)-4-[6-[methyl-[3-(trifluoromethyl)phenyl]sulfonylamino]-4-phenyl-9H-pyrido[2,3-b]indol-3-yl]benzamide

C39H36F3N5O3S — CID 58790967

IUPACN-methyl-N-(1-methylpiperidin-4-yl)-4-[6-[methyl-[3-(trifluoromethyl)phenyl]sulfonylamino]-4-phenyl-9H-pyrido[2,3-b]indol-3-yl]benzamide
SMILESCN1CCC(N(C)C(=O)c2ccc(-c3cnc4[nH]c5ccc(N(C)S(=O)(=O)c6cccc(C(F)(F)F)c6)cc5c4c3-c3ccccc3)cc2)CC1
InChIInChI=1S/C39H36F3N5O3S/c1-45-20-18-29(19-21-45)46(2)38(48)27-14-12-25(13-15-27)33-24-43-37-36(35(33)26-8-5-4-6-9-26)32-23-30(16-17-34(32)44-37)47(3)51(49,50)31-11-7-10-28(22-31)39(40,41)42/h4-17,22-24,29H,18-21H2,1-3H3,(H,43,44)
InChIKeyKOYOJUNAWQAQNM-UHFFFAOYSA-N
MW711.81 g/mol
LogP8.06
Rot. Bonds7

About N-methyl-N-(1-methylpiperidin-4-yl)-4-[6-[methyl-[3-(trifluoromethyl)phenyl]sulfonylamino]-4-phenyl-9H-pyrido[2,3-b]indol-3-yl]benzamide

N-methyl-N-(1-methylpiperidin-4-yl)-4-[6-[methyl-[3-(trifluoromethyl)phenyl]sulfonylamino]-4-phenyl-9H-pyrido[2,3-b]indol-3-yl]benzamide (PubChem CID 58790967) has the molecular formula C39H36F3N5O3S and a molecular weight of 711.81 g/mol. Its IUPAC name is N-methyl-N-(1-methylpiperidin-4-yl)-4-[6-[methyl-[3-(trifluoromethyl)phenyl]sulfonylamino]-4-phenyl-9H-pyrido[2,3-b]indol-3-yl]benzamide.

Molecular Properties

Compound NameN-methyl-N-(1-methylpiperidin-4-yl)-4-[6-[methyl-[3-(trifluoromethyl)phenyl]sulfonylamino]-4-phenyl-9H-pyrido[2,3-b]indol-3-yl]benzamide
PubChem CID58790967
Molecular FormulaC39H36F3N5O3S
Molecular Weight711.81 g/mol
Exact Mass711.25
IUPAC NameN-methyl-N-(1-methylpiperidin-4-yl)-4-[6-[methyl-[3-(trifluoromethyl)phenyl]sulfonylamino]-4-phenyl-9H-pyrido[2,3-b]indol-3-yl]benzamide
SMILESCN1CCC(N(C)C(=O)c2ccc(-c3cnc4[nH]c5ccc(N(C)S(=O)(=O)c6cccc(C(F)(F)F)c6)cc5c4c3-c3ccccc3)cc2)CC1
InChIInChI=1S/C39H36F3N5O3S/c1-45-20-18-29(19-21-45)46(2)38(48)27-14-12-25(13-15-27)33-24-43-37-36(35(33)26-8-5-4-6-9-26)32-23-30(16-17-34(32)44-37)47(3)51(49,50)31-11-7-10-28(22-31)39(40,41)42/h4-17,22-24,29H,18-21H2,1-3H3,(H,43,44)
InChIKeyKOYOJUNAWQAQNM-UHFFFAOYSA-N
XLogP8.06
TPSA89.61 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500711.81
LogP ≤ 58.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-methyl-N-(1-methylpiperidin-4-yl)-4-[6-[methyl-[3-(trifluoromethyl)phenyl]sulfonylamino]-4-phenyl-9H-pyrido[2,3-b]indol-3-yl]benzamide?
The IUPAC name of N-methyl-N-(1-methylpiperidin-4-yl)-4-[6-[methyl-[3-(trifluoromethyl)phenyl]sulfonylamino]-4-phenyl-9H-pyrido[2,3-b]indol-3-yl]benzamide (CID 58790967) is N-methyl-N-(1-methylpiperidin-4-yl)-4-[6-[methyl-[3-(trifluoromethyl)phenyl]sulfonylamino]-4-phenyl-9H-pyrido[2,3-b]indol-3-yl]benzamide.
What is the SMILES notation for N-methyl-N-(1-methylpiperidin-4-yl)-4-[6-[methyl-[3-(trifluoromethyl)phenyl]sulfonylamino]-4-phenyl-9H-pyrido[2,3-b]indol-3-yl]benzamide?
The canonical SMILES for N-methyl-N-(1-methylpiperidin-4-yl)-4-[6-[methyl-[3-(trifluoromethyl)phenyl]sulfonylamino]-4-phenyl-9H-pyrido[2,3-b]indol-3-yl]benzamide is CN1CCC(N(C)C(=O)c2ccc(-c3cnc4[nH]c5ccc(N(C)S(=O)(=O)c6cccc(C(F)(F)F)c6)cc5c4c3-c3ccccc3)cc2)CC1.
What is the InChIKey of N-methyl-N-(1-methylpiperidin-4-yl)-4-[6-[methyl-[3-(trifluoromethyl)phenyl]sulfonylamino]-4-phenyl-9H-pyrido[2,3-b]indol-3-yl]benzamide?
The InChIKey is KOYOJUNAWQAQNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H36F3N5O3S/c1-45-20-18-29(19-21-45)46(2)38(48)27-14-12-25(13-15-27)33-24-43-37-36(35(33)26-8-5-4-6-9-26)32-23-30(16-17-34(32)44-37)47(3)51(49,50)31-11-7-10-28(22-31)39(40,41)42/h4-17,22-24,29H,18-21H2,1-3H3,(H,43,44).
What are the key properties of N-methyl-N-(1-methylpiperidin-4-yl)-4-[6-[methyl-[3-(trifluoromethyl)phenyl]sulfonylamino]-4-phenyl-9H-pyrido[2,3-b]indol-3-yl]benzamide?
N-methyl-N-(1-methylpiperidin-4-yl)-4-[6-[methyl-[3-(trifluoromethyl)phenyl]sulfonylamino]-4-phenyl-9H-pyrido[2,3-b]indol-3-yl]benzamide has a molecular weight of 711.81 g/mol, XLogP of 8.06, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-N-(1-methylpiperidin-4-yl)-4-[6-[methyl-[3-(trifluoromethyl)phenyl]sulfonylamino]-4-phenyl-9H-pyrido[2,3-b]indol-3-yl]benzamide is sourced from PubChem (CID 58790967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).