N-[4-(5-chloro-1,3-benzoxazol-2-yl)cyclohexyl]-2-(trifluoromethyl)pyridine-4-carboxamide

C20H17ClF3N3O2 — CID 167088173

IUPACN-[4-(5-chloro-1,3-benzoxazol-2-yl)cyclohexyl]-2-(trifluoromethyl)pyridine-4-carboxamide
SMILESO=C(NC1CCC(c2nc3cc(Cl)ccc3o2)CC1)c1ccnc(C(F)(F)F)c1
InChIInChI=1S/C20H17ClF3N3O2/c21-13-3-6-16-15(10-13)27-19(29-16)11-1-4-14(5-2-11)26-18(28)12-7-8-25-17(9-12)20(22,23)24/h3,6-11,14H,1-2,4-5H2,(H,26,28)
InChIKeyYRMDQNDNWBYUIC-UHFFFAOYSA-N
MW423.82 g/mol
LogP5.35
Rot. Bonds3

About N-[4-(5-chloro-1,3-benzoxazol-2-yl)cyclohexyl]-2-(trifluoromethyl)pyridine-4-carboxamide

N-[4-(5-chloro-1,3-benzoxazol-2-yl)cyclohexyl]-2-(trifluoromethyl)pyridine-4-carboxamide (PubChem CID 167088173) has the molecular formula C20H17ClF3N3O2 and a molecular weight of 423.82 g/mol. Its IUPAC name is N-[4-(5-chloro-1,3-benzoxazol-2-yl)cyclohexyl]-2-(trifluoromethyl)pyridine-4-carboxamide.

Molecular Properties

Compound NameN-[4-(5-chloro-1,3-benzoxazol-2-yl)cyclohexyl]-2-(trifluoromethyl)pyridine-4-carboxamide
PubChem CID167088173
Molecular FormulaC20H17ClF3N3O2
Molecular Weight423.82 g/mol
Exact Mass423.10
IUPAC NameN-[4-(5-chloro-1,3-benzoxazol-2-yl)cyclohexyl]-2-(trifluoromethyl)pyridine-4-carboxamide
SMILESO=C(NC1CCC(c2nc3cc(Cl)ccc3o2)CC1)c1ccnc(C(F)(F)F)c1
InChIInChI=1S/C20H17ClF3N3O2/c21-13-3-6-16-15(10-13)27-19(29-16)11-1-4-14(5-2-11)26-18(28)12-7-8-25-17(9-12)20(22,23)24/h3,6-11,14H,1-2,4-5H2,(H,26,28)
InChIKeyYRMDQNDNWBYUIC-UHFFFAOYSA-N
XLogP5.35
TPSA68.02 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.82
LogP ≤ 55.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-N-[4-(5-chloro-1,3-benzoxazol-2-yl)cyclohexyl]pyridine-2,4-dicarboxamide
CID 167088262
N-[4-(5-chloro-1,3-benzoxazol-2-yl)cyclohexyl]-2-(2-oxopyrrolidin-1-yl)pyridine-4-carboxamide
CID 167088167
N-[4-(5-chloro-1,3-benzoxazol-2-yl)cyclohexyl]-2,2-dimethylpropanamide
CID 167088226
methyl 4-[[6-(5-chloro-1,3-benzoxazol-2-yl)spiro[3.3]heptan-2-yl]carbamoyl]pyridine-2-carboxylate
CID 163378961
2-[4-(5-chloro-1,3-benzoxazol-2-yl)piperidin-1-yl]-N-cyclopropylpropanamide
CID 60512011
N-[4-(5-chloro-1,3-benzoxazol-2-yl)cyclohexyl]-5-(propanoylsulfamoyl)furan-2-carboxamide
CID 170202871
N-[4-(5-chloro-1,3-benzoxazol-2-yl)cyclohexyl]-N-methyl-2-methylsulfonylpyridine-4-carboxamide
CID 167088204
N-[1-(5-chloro-1,3-benzoxazol-2-yl)piperidin-4-yl]-2-ethoxypyridine-4-carboxamide
CID 167081487
N-cyclopropyl-2,6-bis(trifluoromethyl)pyridine-4-carboxamide
CID 30772760
N-[1-(5-chloro-1,3-benzoxazol-2-yl)piperidin-4-yl]-2-(2-methoxyethoxy)pyridine-4-carboxamide
CID 167081505
1-cyclooctyl-3-(2-cyclopropyl-1,3-benzoxazol-5-yl)urea
CID 71895854
methyl 4-[[5-[[4-(5-chloro-1,3-benzoxazol-2-yl)cyclohexyl]carbamoyl]furan-2-yl]sulfonylamino]-4-oxobutanoate
CID 170202907

Frequently Asked Questions

What is the IUPAC name of N-[4-(5-chloro-1,3-benzoxazol-2-yl)cyclohexyl]-2-(trifluoromethyl)pyridine-4-carboxamide?
The IUPAC name of N-[4-(5-chloro-1,3-benzoxazol-2-yl)cyclohexyl]-2-(trifluoromethyl)pyridine-4-carboxamide (CID 167088173) is N-[4-(5-chloro-1,3-benzoxazol-2-yl)cyclohexyl]-2-(trifluoromethyl)pyridine-4-carboxamide.
What is the SMILES notation for N-[4-(5-chloro-1,3-benzoxazol-2-yl)cyclohexyl]-2-(trifluoromethyl)pyridine-4-carboxamide?
The canonical SMILES for N-[4-(5-chloro-1,3-benzoxazol-2-yl)cyclohexyl]-2-(trifluoromethyl)pyridine-4-carboxamide is O=C(NC1CCC(c2nc3cc(Cl)ccc3o2)CC1)c1ccnc(C(F)(F)F)c1.
What is the InChIKey of N-[4-(5-chloro-1,3-benzoxazol-2-yl)cyclohexyl]-2-(trifluoromethyl)pyridine-4-carboxamide?
The InChIKey is YRMDQNDNWBYUIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17ClF3N3O2/c21-13-3-6-16-15(10-13)27-19(29-16)11-1-4-14(5-2-11)26-18(28)12-7-8-25-17(9-12)20(22,23)24/h3,6-11,14H,1-2,4-5H2,(H,26,28).
What are the key properties of N-[4-(5-chloro-1,3-benzoxazol-2-yl)cyclohexyl]-2-(trifluoromethyl)pyridine-4-carboxamide?
N-[4-(5-chloro-1,3-benzoxazol-2-yl)cyclohexyl]-2-(trifluoromethyl)pyridine-4-carboxamide has a molecular weight of 423.82 g/mol, XLogP of 5.35, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(5-chloro-1,3-benzoxazol-2-yl)cyclohexyl]-2-(trifluoromethyl)pyridine-4-carboxamide is sourced from PubChem (CID 167088173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).