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

C25H21ClF3N3O2 — CID 71544127

IUPAC2-chloro-N-[4-[[3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]methylidene]cyclohexyl]pyridine-3-carboxamide
SMILESO=C(NC1CCC(=Cc2cccc(Oc3ccc(C(F)(F)F)cn3)c2)CC1)c1cccnc1Cl
InChIInChI=1S/C25H21ClF3N3O2/c26-23-21(5-2-12-30-23)24(33)32-19-9-6-16(7-10-19)13-17-3-1-4-20(14-17)34-22-11-8-18(15-31-22)25(27,28)29/h1-5,8,11-15,19H,6-7,9-10H2,(H,32,33)/b16-13-
InChIKeyPWQQVDGCCSBYQT-SSZFMOIBSA-N
MW487.91 g/mol
LogP6.70
Rot. Bonds5

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

2-chloro-N-[4-[[3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]methylidene]cyclohexyl]pyridine-3-carboxamide (PubChem CID 71544127) has the molecular formula C25H21ClF3N3O2 and a molecular weight of 487.91 g/mol. Its IUPAC name is 2-chloro-N-[4-[[3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]methylidene]cyclohexyl]pyridine-3-carboxamide.

Molecular Properties

Compound Name2-chloro-N-[4-[[3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]methylidene]cyclohexyl]pyridine-3-carboxamide
PubChem CID71544127
Molecular FormulaC25H21ClF3N3O2
Molecular Weight487.91 g/mol
Exact Mass487.13
IUPAC Name2-chloro-N-[4-[[3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]methylidene]cyclohexyl]pyridine-3-carboxamide
SMILESO=C(NC1CCC(=Cc2cccc(Oc3ccc(C(F)(F)F)cn3)c2)CC1)c1cccnc1Cl
InChIInChI=1S/C25H21ClF3N3O2/c26-23-21(5-2-12-30-23)24(33)32-19-9-6-16(7-10-19)13-17-3-1-4-20(14-17)34-22-11-8-18(15-31-22)25(27,28)29/h1-5,8,11-15,19H,6-7,9-10H2,(H,32,33)/b16-13-
InChIKeyPWQQVDGCCSBYQT-SSZFMOIBSA-N
XLogP6.70
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.91
LogP ≤ 56.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[4-[[3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]methylidene]cyclohexyl]pyridine-3-carboxamide?
The IUPAC name of 2-chloro-N-[4-[[3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]methylidene]cyclohexyl]pyridine-3-carboxamide (CID 71544127) is 2-chloro-N-[4-[[3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]methylidene]cyclohexyl]pyridine-3-carboxamide.
What is the SMILES notation for 2-chloro-N-[4-[[3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]methylidene]cyclohexyl]pyridine-3-carboxamide?
The canonical SMILES for 2-chloro-N-[4-[[3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]methylidene]cyclohexyl]pyridine-3-carboxamide is O=C(NC1CCC(=Cc2cccc(Oc3ccc(C(F)(F)F)cn3)c2)CC1)c1cccnc1Cl.
What is the InChIKey of 2-chloro-N-[4-[[3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]methylidene]cyclohexyl]pyridine-3-carboxamide?
The InChIKey is PWQQVDGCCSBYQT-SSZFMOIBSA-N. The full InChI is InChI=1S/C25H21ClF3N3O2/c26-23-21(5-2-12-30-23)24(33)32-19-9-6-16(7-10-19)13-17-3-1-4-20(14-17)34-22-11-8-18(15-31-22)25(27,28)29/h1-5,8,11-15,19H,6-7,9-10H2,(H,32,33)/b16-13-.
What are the key properties of 2-chloro-N-[4-[[3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]methylidene]cyclohexyl]pyridine-3-carboxamide?
2-chloro-N-[4-[[3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]methylidene]cyclohexyl]pyridine-3-carboxamide has a molecular weight of 487.91 g/mol, XLogP of 6.70, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[4-[[3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]methylidene]cyclohexyl]pyridine-3-carboxamide is sourced from PubChem (CID 71544127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).