N-[4-[[3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]methylidene]cyclohexyl]pyridine-4-carboxamide

C25H22F3N3O2 — CID 71543956

IUPACN-[4-[[3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]methylidene]cyclohexyl]pyridine-4-carboxamide
SMILESO=C(NC1CCC(=Cc2cccc(Oc3ccc(C(F)(F)F)cn3)c2)CC1)c1ccncc1
InChIInChI=1S/C25H22F3N3O2/c26-25(27,28)20-6-9-23(30-16-20)33-22-3-1-2-18(15-22)14-17-4-7-21(8-5-17)31-24(32)19-10-12-29-13-11-19/h1-3,6,9-16,21H,4-5,7-8H2,(H,31,32)/b17-14-
InChIKeyYZSBTYZIRUQYNJ-VKAVYKQESA-N
MW453.46 g/mol
LogP6.04
Rot. Bonds5

About N-[4-[[3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]methylidene]cyclohexyl]pyridine-4-carboxamide

N-[4-[[3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]methylidene]cyclohexyl]pyridine-4-carboxamide (PubChem CID 71543956) has the molecular formula C25H22F3N3O2 and a molecular weight of 453.46 g/mol. Its IUPAC name is N-[4-[[3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]methylidene]cyclohexyl]pyridine-4-carboxamide.

Molecular Properties

Compound NameN-[4-[[3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]methylidene]cyclohexyl]pyridine-4-carboxamide
PubChem CID71543956
Molecular FormulaC25H22F3N3O2
Molecular Weight453.46 g/mol
Exact Mass453.17
IUPAC NameN-[4-[[3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]methylidene]cyclohexyl]pyridine-4-carboxamide
SMILESO=C(NC1CCC(=Cc2cccc(Oc3ccc(C(F)(F)F)cn3)c2)CC1)c1ccncc1
InChIInChI=1S/C25H22F3N3O2/c26-25(27,28)20-6-9-23(30-16-20)33-22-3-1-2-18(15-22)14-17-4-7-21(8-5-17)31-24(32)19-10-12-29-13-11-19/h1-3,6,9-16,21H,4-5,7-8H2,(H,31,32)/b17-14-
InChIKeyYZSBTYZIRUQYNJ-VKAVYKQESA-N
XLogP6.04
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.46
LogP ≤ 56.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[4-[[3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]methylidene]cyclohexyl]pyridine-4-carboxamide?
The IUPAC name of N-[4-[[3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]methylidene]cyclohexyl]pyridine-4-carboxamide (CID 71543956) is N-[4-[[3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]methylidene]cyclohexyl]pyridine-4-carboxamide.
What is the SMILES notation for N-[4-[[3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]methylidene]cyclohexyl]pyridine-4-carboxamide?
The canonical SMILES for N-[4-[[3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]methylidene]cyclohexyl]pyridine-4-carboxamide is O=C(NC1CCC(=Cc2cccc(Oc3ccc(C(F)(F)F)cn3)c2)CC1)c1ccncc1.
What is the InChIKey of N-[4-[[3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]methylidene]cyclohexyl]pyridine-4-carboxamide?
The InChIKey is YZSBTYZIRUQYNJ-VKAVYKQESA-N. The full InChI is InChI=1S/C25H22F3N3O2/c26-25(27,28)20-6-9-23(30-16-20)33-22-3-1-2-18(15-22)14-17-4-7-21(8-5-17)31-24(32)19-10-12-29-13-11-19/h1-3,6,9-16,21H,4-5,7-8H2,(H,31,32)/b17-14-.
What are the key properties of N-[4-[[3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]methylidene]cyclohexyl]pyridine-4-carboxamide?
N-[4-[[3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]methylidene]cyclohexyl]pyridine-4-carboxamide has a molecular weight of 453.46 g/mol, XLogP of 6.04, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]methylidene]cyclohexyl]pyridine-4-carboxamide is sourced from PubChem (CID 71543956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).