N-[4-(3-chloro-4-cyanophenoxy)cyclohexyl]-5-fluoro-6-propan-2-ylpyridine-3-carboxamide

C22H23ClFN3O2 — CID 134414269

IUPACN-[4-(3-chloro-4-cyanophenoxy)cyclohexyl]-5-fluoro-6-propan-2-ylpyridine-3-carboxamide
SMILESCC(C)c1ncc(C(=O)NC2CCC(Oc3ccc(C#N)c(Cl)c3)CC2)cc1F
InChIInChI=1S/C22H23ClFN3O2/c1-13(2)21-20(24)9-15(12-26-21)22(28)27-16-4-7-17(8-5-16)29-18-6-3-14(11-25)19(23)10-18/h3,6,9-10,12-13,16-17H,4-5,7-8H2,1-2H3,(H,27,28)
InChIKeyJAYCRXCIPAGNQQ-UHFFFAOYSA-N
MW415.90 g/mol
LogP4.99
Rot. Bonds5

About N-[4-(3-chloro-4-cyanophenoxy)cyclohexyl]-5-fluoro-6-propan-2-ylpyridine-3-carboxamide

N-[4-(3-chloro-4-cyanophenoxy)cyclohexyl]-5-fluoro-6-propan-2-ylpyridine-3-carboxamide (PubChem CID 134414269) has the molecular formula C22H23ClFN3O2 and a molecular weight of 415.90 g/mol. Its IUPAC name is N-[4-(3-chloro-4-cyanophenoxy)cyclohexyl]-5-fluoro-6-propan-2-ylpyridine-3-carboxamide.

Molecular Properties

Compound NameN-[4-(3-chloro-4-cyanophenoxy)cyclohexyl]-5-fluoro-6-propan-2-ylpyridine-3-carboxamide
PubChem CID134414269
Molecular FormulaC22H23ClFN3O2
Molecular Weight415.90 g/mol
Exact Mass415.15
IUPAC NameN-[4-(3-chloro-4-cyanophenoxy)cyclohexyl]-5-fluoro-6-propan-2-ylpyridine-3-carboxamide
SMILESCC(C)c1ncc(C(=O)NC2CCC(Oc3ccc(C#N)c(Cl)c3)CC2)cc1F
InChIInChI=1S/C22H23ClFN3O2/c1-13(2)21-20(24)9-15(12-26-21)22(28)27-16-4-7-17(8-5-16)29-18-6-3-14(11-25)19(23)10-18/h3,6,9-10,12-13,16-17H,4-5,7-8H2,1-2H3,(H,27,28)
InChIKeyJAYCRXCIPAGNQQ-UHFFFAOYSA-N
XLogP4.99
TPSA75.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.90
LogP ≤ 54.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[4-(3-chloro-4-cyanophenoxy)cyclohexyl]-5-fluoro-6-propan-2-ylpyridine-3-carboxamide?
The IUPAC name of N-[4-(3-chloro-4-cyanophenoxy)cyclohexyl]-5-fluoro-6-propan-2-ylpyridine-3-carboxamide (CID 134414269) is N-[4-(3-chloro-4-cyanophenoxy)cyclohexyl]-5-fluoro-6-propan-2-ylpyridine-3-carboxamide.
What is the SMILES notation for N-[4-(3-chloro-4-cyanophenoxy)cyclohexyl]-5-fluoro-6-propan-2-ylpyridine-3-carboxamide?
The canonical SMILES for N-[4-(3-chloro-4-cyanophenoxy)cyclohexyl]-5-fluoro-6-propan-2-ylpyridine-3-carboxamide is CC(C)c1ncc(C(=O)NC2CCC(Oc3ccc(C#N)c(Cl)c3)CC2)cc1F.
What is the InChIKey of N-[4-(3-chloro-4-cyanophenoxy)cyclohexyl]-5-fluoro-6-propan-2-ylpyridine-3-carboxamide?
The InChIKey is JAYCRXCIPAGNQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23ClFN3O2/c1-13(2)21-20(24)9-15(12-26-21)22(28)27-16-4-7-17(8-5-16)29-18-6-3-14(11-25)19(23)10-18/h3,6,9-10,12-13,16-17H,4-5,7-8H2,1-2H3,(H,27,28).
What are the key properties of N-[4-(3-chloro-4-cyanophenoxy)cyclohexyl]-5-fluoro-6-propan-2-ylpyridine-3-carboxamide?
N-[4-(3-chloro-4-cyanophenoxy)cyclohexyl]-5-fluoro-6-propan-2-ylpyridine-3-carboxamide has a molecular weight of 415.90 g/mol, XLogP of 4.99, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(3-chloro-4-cyanophenoxy)cyclohexyl]-5-fluoro-6-propan-2-ylpyridine-3-carboxamide is sourced from PubChem (CID 134414269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).