6-chloro-N-[[4-[4-[4-(trifluoromethoxy)phenoxy]piperidin-1-yl]phenyl]methyl]pyridine-3-carboxamide

C25H23ClF3N3O3 — CID 89158031

IUPAC6-chloro-N-[[4-[4-[4-(trifluoromethoxy)phenoxy]piperidin-1-yl]phenyl]methyl]pyridine-3-carboxamide
SMILESO=C(NCc1ccc(N2CCC(Oc3ccc(OC(F)(F)F)cc3)CC2)cc1)c1ccc(Cl)nc1
InChIInChI=1S/C25H23ClF3N3O3/c26-23-10-3-18(16-30-23)24(33)31-15-17-1-4-19(5-2-17)32-13-11-21(12-14-32)34-20-6-8-22(9-7-20)35-25(27,28)29/h1-10,16,21H,11-15H2,(H,31,33)
InChIKeyLJJAZRNGFZACMS-UHFFFAOYSA-N
MW505.92 g/mol
LogP5.61
Rot. Bonds7

About 6-chloro-N-[[4-[4-[4-(trifluoromethoxy)phenoxy]piperidin-1-yl]phenyl]methyl]pyridine-3-carboxamide

6-chloro-N-[[4-[4-[4-(trifluoromethoxy)phenoxy]piperidin-1-yl]phenyl]methyl]pyridine-3-carboxamide (PubChem CID 89158031) has the molecular formula C25H23ClF3N3O3 and a molecular weight of 505.92 g/mol. Its IUPAC name is 6-chloro-N-[[4-[4-[4-(trifluoromethoxy)phenoxy]piperidin-1-yl]phenyl]methyl]pyridine-3-carboxamide.

Molecular Properties

Compound Name6-chloro-N-[[4-[4-[4-(trifluoromethoxy)phenoxy]piperidin-1-yl]phenyl]methyl]pyridine-3-carboxamide
PubChem CID89158031
Molecular FormulaC25H23ClF3N3O3
Molecular Weight505.92 g/mol
Exact Mass505.14
IUPAC Name6-chloro-N-[[4-[4-[4-(trifluoromethoxy)phenoxy]piperidin-1-yl]phenyl]methyl]pyridine-3-carboxamide
SMILESO=C(NCc1ccc(N2CCC(Oc3ccc(OC(F)(F)F)cc3)CC2)cc1)c1ccc(Cl)nc1
InChIInChI=1S/C25H23ClF3N3O3/c26-23-10-3-18(16-30-23)24(33)31-15-17-1-4-19(5-2-17)32-13-11-21(12-14-32)34-20-6-8-22(9-7-20)35-25(27,28)29/h1-10,16,21H,11-15H2,(H,31,33)
InChIKeyLJJAZRNGFZACMS-UHFFFAOYSA-N
XLogP5.61
TPSA63.69 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.92
LogP ≤ 55.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-N-[[4-[4-[4-(trifluoromethoxy)phenoxy]piperidin-1-yl]phenyl]methyl]pyridine-3-carboxamide?
The IUPAC name of 6-chloro-N-[[4-[4-[4-(trifluoromethoxy)phenoxy]piperidin-1-yl]phenyl]methyl]pyridine-3-carboxamide (CID 89158031) is 6-chloro-N-[[4-[4-[4-(trifluoromethoxy)phenoxy]piperidin-1-yl]phenyl]methyl]pyridine-3-carboxamide.
What is the SMILES notation for 6-chloro-N-[[4-[4-[4-(trifluoromethoxy)phenoxy]piperidin-1-yl]phenyl]methyl]pyridine-3-carboxamide?
The canonical SMILES for 6-chloro-N-[[4-[4-[4-(trifluoromethoxy)phenoxy]piperidin-1-yl]phenyl]methyl]pyridine-3-carboxamide is O=C(NCc1ccc(N2CCC(Oc3ccc(OC(F)(F)F)cc3)CC2)cc1)c1ccc(Cl)nc1.
What is the InChIKey of 6-chloro-N-[[4-[4-[4-(trifluoromethoxy)phenoxy]piperidin-1-yl]phenyl]methyl]pyridine-3-carboxamide?
The InChIKey is LJJAZRNGFZACMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23ClF3N3O3/c26-23-10-3-18(16-30-23)24(33)31-15-17-1-4-19(5-2-17)32-13-11-21(12-14-32)34-20-6-8-22(9-7-20)35-25(27,28)29/h1-10,16,21H,11-15H2,(H,31,33).
What are the key properties of 6-chloro-N-[[4-[4-[4-(trifluoromethoxy)phenoxy]piperidin-1-yl]phenyl]methyl]pyridine-3-carboxamide?
6-chloro-N-[[4-[4-[4-(trifluoromethoxy)phenoxy]piperidin-1-yl]phenyl]methyl]pyridine-3-carboxamide has a molecular weight of 505.92 g/mol, XLogP of 5.61, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-N-[[4-[4-[4-(trifluoromethoxy)phenoxy]piperidin-1-yl]phenyl]methyl]pyridine-3-carboxamide is sourced from PubChem (CID 89158031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).