N-[2-[4-(hydroxymethyl)cyclohexyl]-5-morpholin-4-yl-1,3-benzoxazol-6-yl]-6-(trifluoromethyl)pyridine-2-carboxamide

C25H27F3N4O4 — CID 155438732

IUPACN-[2-[4-(hydroxymethyl)cyclohexyl]-5-morpholin-4-yl-1,3-benzoxazol-6-yl]-6-(trifluoromethyl)pyridine-2-carboxamide
SMILESO=C(Nc1cc2oc(C3CCC(CO)CC3)nc2cc1N1CCOCC1)c1cccc(C(F)(F)F)n1
InChIInChI=1S/C25H27F3N4O4/c26-25(27,28)22-3-1-2-17(29-22)23(34)30-18-13-21-19(12-20(18)32-8-10-35-11-9-32)31-24(36-21)16-6-4-15(14-33)5-7-16/h1-3,12-13,15-16,33H,4-11,14H2,(H,30,34)
InChIKeyMDRFQOXOGKBFKB-UHFFFAOYSA-N
MW504.51 g/mol
LogP4.60
Rot. Bonds5

About N-[2-[4-(hydroxymethyl)cyclohexyl]-5-morpholin-4-yl-1,3-benzoxazol-6-yl]-6-(trifluoromethyl)pyridine-2-carboxamide

N-[2-[4-(hydroxymethyl)cyclohexyl]-5-morpholin-4-yl-1,3-benzoxazol-6-yl]-6-(trifluoromethyl)pyridine-2-carboxamide (PubChem CID 155438732) has the molecular formula C25H27F3N4O4 and a molecular weight of 504.51 g/mol. Its IUPAC name is N-[2-[4-(hydroxymethyl)cyclohexyl]-5-morpholin-4-yl-1,3-benzoxazol-6-yl]-6-(trifluoromethyl)pyridine-2-carboxamide.

Molecular Properties

Compound NameN-[2-[4-(hydroxymethyl)cyclohexyl]-5-morpholin-4-yl-1,3-benzoxazol-6-yl]-6-(trifluoromethyl)pyridine-2-carboxamide
PubChem CID155438732
Molecular FormulaC25H27F3N4O4
Molecular Weight504.51 g/mol
Exact Mass504.20
IUPAC NameN-[2-[4-(hydroxymethyl)cyclohexyl]-5-morpholin-4-yl-1,3-benzoxazol-6-yl]-6-(trifluoromethyl)pyridine-2-carboxamide
SMILESO=C(Nc1cc2oc(C3CCC(CO)CC3)nc2cc1N1CCOCC1)c1cccc(C(F)(F)F)n1
InChIInChI=1S/C25H27F3N4O4/c26-25(27,28)22-3-1-2-17(29-22)23(34)30-18-13-21-19(12-20(18)32-8-10-35-11-9-32)31-24(36-21)16-6-4-15(14-33)5-7-16/h1-3,12-13,15-16,33H,4-11,14H2,(H,30,34)
InChIKeyMDRFQOXOGKBFKB-UHFFFAOYSA-N
XLogP4.60
TPSA100.72 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.51
LogP ≤ 54.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

2-fluoro-N-(4-fluoro-2-methyl-1,3-benzoxazol-6-yl)-4-piperazin-1-ylbenzamide
CID 90468803
3-(4-benzylpiperazin-1-yl)-N-(2-phenyl-1,3-benzoxazol-6-yl)propanamide
CID 162651499
2-morpholin-4-yl-N-[4-[5-[(2-morpholin-4-ylacetyl)amino]-1,3-benzoxazol-2-yl]phenyl]acetamide
CID 2888588
N-[4-(5-isocyano-7-methoxy-1,3-benzoxazol-2-yl)phenyl]-2-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]acetamide
CID 57916999
N-[4-(5-isocyano-7-piperidin-1-yl-1,3-benzoxazol-2-yl)phenyl]-2-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]acetamide
CID 57917030
N-[4-(7-iodo-5-isocyano-1,3-benzoxazol-2-yl)phenyl]-2-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]acetamide
CID 57917118
N-[4-(5-isocyano-7-morpholin-4-yl-1,3-benzoxazol-2-yl)phenyl]-2-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]acetamide
CID 57917141
N-[4-[5-amino-7-(hydroxymethyl)-1,3-benzoxazol-2-yl]phenyl]-2-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]acetamide
CID 68200075
N-[4-(5-amino-1,3-benzoxazol-2-yl)phenyl]-2-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]acetamide
CID 68200080
1-[[2-(4-Fluorophenyl)-4-[3-[[2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]methyl]piperazin-1-yl]-1,3-benzoxazol-5-yl]oxy]propan-2-ol
CID 69724691
6-(1,1-difluoroethyl)-N-[2-[4-(hydroxymethyl)cyclohexyl]-5-methoxy-1,3-benzoxazol-6-yl]pyridine-2-carboxamide
CID 155437520
N-[2-(4-formylcyclohexyl)-5-morpholin-4-yl-1,3-benzoxazol-6-yl]-6-(trifluoromethyl)pyridine-2-carboxamide
CID 155437911

Frequently Asked Questions

What is the IUPAC name of N-[2-[4-(hydroxymethyl)cyclohexyl]-5-morpholin-4-yl-1,3-benzoxazol-6-yl]-6-(trifluoromethyl)pyridine-2-carboxamide?
The IUPAC name of N-[2-[4-(hydroxymethyl)cyclohexyl]-5-morpholin-4-yl-1,3-benzoxazol-6-yl]-6-(trifluoromethyl)pyridine-2-carboxamide (CID 155438732) is N-[2-[4-(hydroxymethyl)cyclohexyl]-5-morpholin-4-yl-1,3-benzoxazol-6-yl]-6-(trifluoromethyl)pyridine-2-carboxamide.
What is the SMILES notation for N-[2-[4-(hydroxymethyl)cyclohexyl]-5-morpholin-4-yl-1,3-benzoxazol-6-yl]-6-(trifluoromethyl)pyridine-2-carboxamide?
The canonical SMILES for N-[2-[4-(hydroxymethyl)cyclohexyl]-5-morpholin-4-yl-1,3-benzoxazol-6-yl]-6-(trifluoromethyl)pyridine-2-carboxamide is O=C(Nc1cc2oc(C3CCC(CO)CC3)nc2cc1N1CCOCC1)c1cccc(C(F)(F)F)n1.
What is the InChIKey of N-[2-[4-(hydroxymethyl)cyclohexyl]-5-morpholin-4-yl-1,3-benzoxazol-6-yl]-6-(trifluoromethyl)pyridine-2-carboxamide?
The InChIKey is MDRFQOXOGKBFKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27F3N4O4/c26-25(27,28)22-3-1-2-17(29-22)23(34)30-18-13-21-19(12-20(18)32-8-10-35-11-9-32)31-24(36-21)16-6-4-15(14-33)5-7-16/h1-3,12-13,15-16,33H,4-11,14H2,(H,30,34).
What are the key properties of N-[2-[4-(hydroxymethyl)cyclohexyl]-5-morpholin-4-yl-1,3-benzoxazol-6-yl]-6-(trifluoromethyl)pyridine-2-carboxamide?
N-[2-[4-(hydroxymethyl)cyclohexyl]-5-morpholin-4-yl-1,3-benzoxazol-6-yl]-6-(trifluoromethyl)pyridine-2-carboxamide has a molecular weight of 504.51 g/mol, XLogP of 4.60, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-(hydroxymethyl)cyclohexyl]-5-morpholin-4-yl-1,3-benzoxazol-6-yl]-6-(trifluoromethyl)pyridine-2-carboxamide is sourced from PubChem (CID 155438732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).