N-pyridin-3-yl-4-[[3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]methylidene]cyclohexane-1-carboxamide

C25H22F3N3O2 — CID 89472141

IUPACN-pyridin-3-yl-4-[[3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]methylidene]cyclohexane-1-carboxamide
SMILESO=C(Nc1cccnc1)C1CCC(=Cc2cccc(Oc3ccc(C(F)(F)F)cn3)c2)CC1
InChIInChI=1S/C25H22F3N3O2/c26-25(27,28)20-10-11-23(30-15-20)33-22-5-1-3-18(14-22)13-17-6-8-19(9-7-17)24(32)31-21-4-2-12-29-16-21/h1-5,10-16,19H,6-9H2,(H,31,32)/b17-13-
InChIKeyGMUKVMUMUYZYNV-LGMDPLHJSA-N
MW453.46 g/mol
LogP6.50
Rot. Bonds5

About N-pyridin-3-yl-4-[[3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]methylidene]cyclohexane-1-carboxamide

N-pyridin-3-yl-4-[[3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]methylidene]cyclohexane-1-carboxamide (PubChem CID 89472141) has the molecular formula C25H22F3N3O2 and a molecular weight of 453.46 g/mol. Its IUPAC name is N-pyridin-3-yl-4-[[3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]methylidene]cyclohexane-1-carboxamide.

Molecular Properties

Compound NameN-pyridin-3-yl-4-[[3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]methylidene]cyclohexane-1-carboxamide
PubChem CID89472141
Molecular FormulaC25H22F3N3O2
Molecular Weight453.46 g/mol
Exact Mass453.17
IUPAC NameN-pyridin-3-yl-4-[[3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]methylidene]cyclohexane-1-carboxamide
SMILESO=C(Nc1cccnc1)C1CCC(=Cc2cccc(Oc3ccc(C(F)(F)F)cn3)c2)CC1
InChIInChI=1S/C25H22F3N3O2/c26-25(27,28)20-10-11-23(30-15-20)33-22-5-1-3-18(14-22)13-17-6-8-19(9-7-17)24(32)31-21-4-2-12-29-16-21/h1-5,10-16,19H,6-9H2,(H,31,32)/b17-13-
InChIKeyGMUKVMUMUYZYNV-LGMDPLHJSA-N
XLogP6.50
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 ≤ 56.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-pyridin-3-yl-4-[[3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]methylidene]cyclohexane-1-carboxamide?
The IUPAC name of N-pyridin-3-yl-4-[[3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]methylidene]cyclohexane-1-carboxamide (CID 89472141) is N-pyridin-3-yl-4-[[3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]methylidene]cyclohexane-1-carboxamide.
What is the SMILES notation for N-pyridin-3-yl-4-[[3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]methylidene]cyclohexane-1-carboxamide?
The canonical SMILES for N-pyridin-3-yl-4-[[3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]methylidene]cyclohexane-1-carboxamide is O=C(Nc1cccnc1)C1CCC(=Cc2cccc(Oc3ccc(C(F)(F)F)cn3)c2)CC1.
What is the InChIKey of N-pyridin-3-yl-4-[[3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]methylidene]cyclohexane-1-carboxamide?
The InChIKey is GMUKVMUMUYZYNV-LGMDPLHJSA-N. The full InChI is InChI=1S/C25H22F3N3O2/c26-25(27,28)20-10-11-23(30-15-20)33-22-5-1-3-18(14-22)13-17-6-8-19(9-7-17)24(32)31-21-4-2-12-29-16-21/h1-5,10-16,19H,6-9H2,(H,31,32)/b17-13-.
What are the key properties of N-pyridin-3-yl-4-[[3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]methylidene]cyclohexane-1-carboxamide?
N-pyridin-3-yl-4-[[3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]methylidene]cyclohexane-1-carboxamide has a molecular weight of 453.46 g/mol, XLogP of 6.50, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-pyridin-3-yl-4-[[3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]methylidene]cyclohexane-1-carboxamide is sourced from PubChem (CID 89472141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).