N-[3-(1-methylpiperidin-4-yl)-5-(trifluoromethyl)phenyl]-2-[[2-(1-piperidin-4-ylethoxy)-4-pyridinyl]methylamino]pyridine-3-carboxamide

C32H39F3N6O2 — CID 22249337

IUPACN-[3-(1-methylpiperidin-4-yl)-5-(trifluoromethyl)phenyl]-2-[[2-(1-piperidin-4-ylethoxy)-4-pyridinyl]methylamino]pyridine-3-carboxamide
SMILESCC(Oc1cc(CNc2ncccc2C(=O)Nc2cc(C3CCN(C)CC3)cc(C(F)(F)F)c2)ccn1)C1CCNCC1
InChIInChI=1S/C32H39F3N6O2/c1-21(23-6-11-36-12-7-23)43-29-16-22(5-13-37-29)20-39-30-28(4-3-10-38-30)31(42)40-27-18-25(17-26(19-27)32(33,34)35)24-8-14-41(2)15-9-24/h3-5,10,13,16-19,21,23-24,36H,6-9,11-12,14-15,20H2,1-2H3,(H,38,39)(H,40,42)
InChIKeySILHPQZFNJBAEJ-UHFFFAOYSA-N
MW596.70 g/mol
LogP5.94
Rot. Bonds9

About N-[3-(1-methylpiperidin-4-yl)-5-(trifluoromethyl)phenyl]-2-[[2-(1-piperidin-4-ylethoxy)-4-pyridinyl]methylamino]pyridine-3-carboxamide

N-[3-(1-methylpiperidin-4-yl)-5-(trifluoromethyl)phenyl]-2-[[2-(1-piperidin-4-ylethoxy)-4-pyridinyl]methylamino]pyridine-3-carboxamide (PubChem CID 22249337) has the molecular formula C32H39F3N6O2 and a molecular weight of 596.70 g/mol. Its IUPAC name is N-[3-(1-methylpiperidin-4-yl)-5-(trifluoromethyl)phenyl]-2-[[2-(1-piperidin-4-ylethoxy)-4-pyridinyl]methylamino]pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[3-(1-methylpiperidin-4-yl)-5-(trifluoromethyl)phenyl]-2-[[2-(1-piperidin-4-ylethoxy)-4-pyridinyl]methylamino]pyridine-3-carboxamide
PubChem CID22249337
Molecular FormulaC32H39F3N6O2
Molecular Weight596.70 g/mol
Exact Mass596.31
IUPAC NameN-[3-(1-methylpiperidin-4-yl)-5-(trifluoromethyl)phenyl]-2-[[2-(1-piperidin-4-ylethoxy)-4-pyridinyl]methylamino]pyridine-3-carboxamide
SMILESCC(Oc1cc(CNc2ncccc2C(=O)Nc2cc(C3CCN(C)CC3)cc(C(F)(F)F)c2)ccn1)C1CCNCC1
InChIInChI=1S/C32H39F3N6O2/c1-21(23-6-11-36-12-7-23)43-29-16-22(5-13-37-29)20-39-30-28(4-3-10-38-30)31(42)40-27-18-25(17-26(19-27)32(33,34)35)24-8-14-41(2)15-9-24/h3-5,10,13,16-19,21,23-24,36H,6-9,11-12,14-15,20H2,1-2H3,(H,38,39)(H,40,42)
InChIKeySILHPQZFNJBAEJ-UHFFFAOYSA-N
XLogP5.94
TPSA91.41 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500596.70
LogP ≤ 55.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[3-(1-methylpiperidin-4-yl)-5-(trifluoromethyl)phenyl]-2-[[2-(1-piperidin-4-ylethoxy)-4-pyridinyl]methylamino]pyridine-3-carboxamide?
The IUPAC name of N-[3-(1-methylpiperidin-4-yl)-5-(trifluoromethyl)phenyl]-2-[[2-(1-piperidin-4-ylethoxy)-4-pyridinyl]methylamino]pyridine-3-carboxamide (CID 22249337) is N-[3-(1-methylpiperidin-4-yl)-5-(trifluoromethyl)phenyl]-2-[[2-(1-piperidin-4-ylethoxy)-4-pyridinyl]methylamino]pyridine-3-carboxamide.
What is the SMILES notation for N-[3-(1-methylpiperidin-4-yl)-5-(trifluoromethyl)phenyl]-2-[[2-(1-piperidin-4-ylethoxy)-4-pyridinyl]methylamino]pyridine-3-carboxamide?
The canonical SMILES for N-[3-(1-methylpiperidin-4-yl)-5-(trifluoromethyl)phenyl]-2-[[2-(1-piperidin-4-ylethoxy)-4-pyridinyl]methylamino]pyridine-3-carboxamide is CC(Oc1cc(CNc2ncccc2C(=O)Nc2cc(C3CCN(C)CC3)cc(C(F)(F)F)c2)ccn1)C1CCNCC1.
What is the InChIKey of N-[3-(1-methylpiperidin-4-yl)-5-(trifluoromethyl)phenyl]-2-[[2-(1-piperidin-4-ylethoxy)-4-pyridinyl]methylamino]pyridine-3-carboxamide?
The InChIKey is SILHPQZFNJBAEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H39F3N6O2/c1-21(23-6-11-36-12-7-23)43-29-16-22(5-13-37-29)20-39-30-28(4-3-10-38-30)31(42)40-27-18-25(17-26(19-27)32(33,34)35)24-8-14-41(2)15-9-24/h3-5,10,13,16-19,21,23-24,36H,6-9,11-12,14-15,20H2,1-2H3,(H,38,39)(H,40,42).
What are the key properties of N-[3-(1-methylpiperidin-4-yl)-5-(trifluoromethyl)phenyl]-2-[[2-(1-piperidin-4-ylethoxy)-4-pyridinyl]methylamino]pyridine-3-carboxamide?
N-[3-(1-methylpiperidin-4-yl)-5-(trifluoromethyl)phenyl]-2-[[2-(1-piperidin-4-ylethoxy)-4-pyridinyl]methylamino]pyridine-3-carboxamide has a molecular weight of 596.70 g/mol, XLogP of 5.94, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(1-methylpiperidin-4-yl)-5-(trifluoromethyl)phenyl]-2-[[2-(1-piperidin-4-ylethoxy)-4-pyridinyl]methylamino]pyridine-3-carboxamide is sourced from PubChem (CID 22249337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).