6-[4-[4-(4-methylpiperazin-1-yl)benzoyl]piperidine-1-carbonyl]-N-[1-[[4-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]pyridine-3-carboxamide

C37H43F3N6O4 — CID 66710318

IUPAC6-[4-[4-(4-methylpiperazin-1-yl)benzoyl]piperidine-1-carbonyl]-N-[1-[[4-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]pyridine-3-carboxamide
SMILESCN1CCN(c2ccc(C(=O)C3CCN(C(=O)c4ccc(C(=O)NC5CCN(Cc6ccc(OC(F)(F)F)cc6)CC5)cn4)CC3)cc2)CC1
InChIInChI=1S/C37H43F3N6O4/c1-43-20-22-45(23-21-43)31-7-4-27(5-8-31)34(47)28-12-18-46(19-13-28)36(49)33-11-6-29(24-41-33)35(48)42-30-14-16-44(17-15-30)25-26-2-9-32(10-3-26)50-37(38,39)40/h2-11,24,28,30H,12-23,25H2,1H3,(H,42,48)
InChIKeyBSKIKGJMGXCCRR-UHFFFAOYSA-N
MW692.78 g/mol
LogP4.86
Rot. Bonds9

About 6-[4-[4-(4-methylpiperazin-1-yl)benzoyl]piperidine-1-carbonyl]-N-[1-[[4-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]pyridine-3-carboxamide

6-[4-[4-(4-methylpiperazin-1-yl)benzoyl]piperidine-1-carbonyl]-N-[1-[[4-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]pyridine-3-carboxamide (PubChem CID 66710318) has the molecular formula C37H43F3N6O4 and a molecular weight of 692.78 g/mol. Its IUPAC name is 6-[4-[4-(4-methylpiperazin-1-yl)benzoyl]piperidine-1-carbonyl]-N-[1-[[4-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]pyridine-3-carboxamide.

Molecular Properties

Compound Name6-[4-[4-(4-methylpiperazin-1-yl)benzoyl]piperidine-1-carbonyl]-N-[1-[[4-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]pyridine-3-carboxamide
PubChem CID66710318
Molecular FormulaC37H43F3N6O4
Molecular Weight692.78 g/mol
Exact Mass692.33
IUPAC Name6-[4-[4-(4-methylpiperazin-1-yl)benzoyl]piperidine-1-carbonyl]-N-[1-[[4-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]pyridine-3-carboxamide
SMILESCN1CCN(c2ccc(C(=O)C3CCN(C(=O)c4ccc(C(=O)NC5CCN(Cc6ccc(OC(F)(F)F)cc6)CC5)cn4)CC3)cc2)CC1
InChIInChI=1S/C37H43F3N6O4/c1-43-20-22-45(23-21-43)31-7-4-27(5-8-31)34(47)28-12-18-46(19-13-28)36(49)33-11-6-29(24-41-33)35(48)42-30-14-16-44(17-15-30)25-26-2-9-32(10-3-26)50-37(38,39)40/h2-11,24,28,30H,12-23,25H2,1H3,(H,42,48)
InChIKeyBSKIKGJMGXCCRR-UHFFFAOYSA-N
XLogP4.86
TPSA98.32 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms50
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500692.78
LogP ≤ 54.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 6-[4-[4-(4-methylpiperazin-1-yl)benzoyl]piperidine-1-carbonyl]-N-[1-[[4-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]pyridine-3-carboxamide?
The IUPAC name of 6-[4-[4-(4-methylpiperazin-1-yl)benzoyl]piperidine-1-carbonyl]-N-[1-[[4-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]pyridine-3-carboxamide (CID 66710318) is 6-[4-[4-(4-methylpiperazin-1-yl)benzoyl]piperidine-1-carbonyl]-N-[1-[[4-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]pyridine-3-carboxamide.
What is the SMILES notation for 6-[4-[4-(4-methylpiperazin-1-yl)benzoyl]piperidine-1-carbonyl]-N-[1-[[4-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]pyridine-3-carboxamide?
The canonical SMILES for 6-[4-[4-(4-methylpiperazin-1-yl)benzoyl]piperidine-1-carbonyl]-N-[1-[[4-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]pyridine-3-carboxamide is CN1CCN(c2ccc(C(=O)C3CCN(C(=O)c4ccc(C(=O)NC5CCN(Cc6ccc(OC(F)(F)F)cc6)CC5)cn4)CC3)cc2)CC1.
What is the InChIKey of 6-[4-[4-(4-methylpiperazin-1-yl)benzoyl]piperidine-1-carbonyl]-N-[1-[[4-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]pyridine-3-carboxamide?
The InChIKey is BSKIKGJMGXCCRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H43F3N6O4/c1-43-20-22-45(23-21-43)31-7-4-27(5-8-31)34(47)28-12-18-46(19-13-28)36(49)33-11-6-29(24-41-33)35(48)42-30-14-16-44(17-15-30)25-26-2-9-32(10-3-26)50-37(38,39)40/h2-11,24,28,30H,12-23,25H2,1H3,(H,42,48).
What are the key properties of 6-[4-[4-(4-methylpiperazin-1-yl)benzoyl]piperidine-1-carbonyl]-N-[1-[[4-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]pyridine-3-carboxamide?
6-[4-[4-(4-methylpiperazin-1-yl)benzoyl]piperidine-1-carbonyl]-N-[1-[[4-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]pyridine-3-carboxamide has a molecular weight of 692.78 g/mol, XLogP of 4.86, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-[4-(4-methylpiperazin-1-yl)benzoyl]piperidine-1-carbonyl]-N-[1-[[4-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]pyridine-3-carboxamide is sourced from PubChem (CID 66710318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).