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

C27H31F3N4O3 — CID 155448884

IUPACN-[5-morpholin-4-yl-2-(4-propan-2-ylcyclohexyl)-1,3-benzoxazol-6-yl]-6-(trifluoromethyl)pyridine-2-carboxamide
SMILESCC(C)C1CCC(c2nc3cc(N4CCOCC4)c(NC(=O)c4cccc(C(F)(F)F)n4)cc3o2)CC1
InChIInChI=1S/C27H31F3N4O3/c1-16(2)17-6-8-18(9-7-17)26-33-21-14-22(34-10-12-36-13-11-34)20(15-23(21)37-26)32-25(35)19-4-3-5-24(31-19)27(28,29)30/h3-5,14-18H,6-13H2,1-2H3,(H,32,35)
InChIKeyVTSDACYEVLLDRY-UHFFFAOYSA-N
MW516.56 g/mol
LogP6.26
Rot. Bonds5

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

N-[5-morpholin-4-yl-2-(4-propan-2-ylcyclohexyl)-1,3-benzoxazol-6-yl]-6-(trifluoromethyl)pyridine-2-carboxamide (PubChem CID 155448884) has the molecular formula C27H31F3N4O3 and a molecular weight of 516.56 g/mol. Its IUPAC name is N-[5-morpholin-4-yl-2-(4-propan-2-ylcyclohexyl)-1,3-benzoxazol-6-yl]-6-(trifluoromethyl)pyridine-2-carboxamide.

Molecular Properties

Compound NameN-[5-morpholin-4-yl-2-(4-propan-2-ylcyclohexyl)-1,3-benzoxazol-6-yl]-6-(trifluoromethyl)pyridine-2-carboxamide
PubChem CID155448884
Molecular FormulaC27H31F3N4O3
Molecular Weight516.56 g/mol
Exact Mass516.23
IUPAC NameN-[5-morpholin-4-yl-2-(4-propan-2-ylcyclohexyl)-1,3-benzoxazol-6-yl]-6-(trifluoromethyl)pyridine-2-carboxamide
SMILESCC(C)C1CCC(c2nc3cc(N4CCOCC4)c(NC(=O)c4cccc(C(F)(F)F)n4)cc3o2)CC1
InChIInChI=1S/C27H31F3N4O3/c1-16(2)17-6-8-18(9-7-17)26-33-21-14-22(34-10-12-36-13-11-34)20(15-23(21)37-26)32-25(35)19-4-3-5-24(31-19)27(28,29)30/h3-5,14-18H,6-13H2,1-2H3,(H,32,35)
InChIKeyVTSDACYEVLLDRY-UHFFFAOYSA-N
XLogP6.26
TPSA80.49 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.56
LogP ≤ 56.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze N-[5-morpholin-4-yl-2-(4-propan-2-ylcyclohexyl)-1,3-benzoxazol-6-yl]-6-(trifluoromethyl)pyridine-2-carboxamide with MolForge

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Related Compounds

2-fluoro-N-(4-fluoro-2-methyl-1,3-benzoxazol-6-yl)-4-piperazin-1-ylbenzamide
CID 90468803
N-[2-(4-tert-butylphenyl)-1,3-benzoxazol-5-yl]-2-(4-ethylpiperazin-1-yl)acetamide
CID 162661347
N-(6-(1-methylpiperidin-4-yl)-2-(1'-oxo-2',3'-dihydro-1'H-spiro[cyclobutane-1,4'-pyrazino[1,2-a]indol]-7'-yl)benzo[d]oxazol-4-yl)acrylamide
CID 117611252
US10464919, Example 148
CID 154584643
4-Morpholineacetamide, N-[2-(4-ethylphenyl)-5-benzoxazolyl]-
CID 5275494
N-[2-(4-ethylphenyl)-1,3-benzoxazol-5-yl]-2-(4-methylpiperazin-1-yl)acetamide
CID 5275495
1-Piperazineacetamide, N-[2-(4-ethylphenyl)-5-benzoxazolyl]-
CID 5275496
4-Morpholineacetamide, N-[2-(4-fluorophenyl)-5-benzoxazolyl]-
CID 5275500
N-[2-(4-fluorophenyl)-1,3-benzoxazol-5-yl]-2-(4-methylpiperazin-1-yl)acetamide
CID 5275501
N-[2-(4-tert-butylphenyl)-1,3-benzoxazol-5-yl]-2-morpholino-acetamide
CID 5275503
N-[2-(4-tert-butylphenyl)-1,3-benzoxazol-5-yl]-2-(4-methylpiperazin-1-yl)acetamide
CID 5275504
1-Piperazineacetamide, N-[2-[4-(1,1-dimethylethyl)phenyl]-5-benzoxazolyl]-
CID 5275505

Frequently Asked Questions

What is the IUPAC name of N-[5-morpholin-4-yl-2-(4-propan-2-ylcyclohexyl)-1,3-benzoxazol-6-yl]-6-(trifluoromethyl)pyridine-2-carboxamide?
The IUPAC name of N-[5-morpholin-4-yl-2-(4-propan-2-ylcyclohexyl)-1,3-benzoxazol-6-yl]-6-(trifluoromethyl)pyridine-2-carboxamide (CID 155448884) is N-[5-morpholin-4-yl-2-(4-propan-2-ylcyclohexyl)-1,3-benzoxazol-6-yl]-6-(trifluoromethyl)pyridine-2-carboxamide.
What is the SMILES notation for N-[5-morpholin-4-yl-2-(4-propan-2-ylcyclohexyl)-1,3-benzoxazol-6-yl]-6-(trifluoromethyl)pyridine-2-carboxamide?
The canonical SMILES for N-[5-morpholin-4-yl-2-(4-propan-2-ylcyclohexyl)-1,3-benzoxazol-6-yl]-6-(trifluoromethyl)pyridine-2-carboxamide is CC(C)C1CCC(c2nc3cc(N4CCOCC4)c(NC(=O)c4cccc(C(F)(F)F)n4)cc3o2)CC1.
What is the InChIKey of N-[5-morpholin-4-yl-2-(4-propan-2-ylcyclohexyl)-1,3-benzoxazol-6-yl]-6-(trifluoromethyl)pyridine-2-carboxamide?
The InChIKey is VTSDACYEVLLDRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31F3N4O3/c1-16(2)17-6-8-18(9-7-17)26-33-21-14-22(34-10-12-36-13-11-34)20(15-23(21)37-26)32-25(35)19-4-3-5-24(31-19)27(28,29)30/h3-5,14-18H,6-13H2,1-2H3,(H,32,35).
What are the key properties of N-[5-morpholin-4-yl-2-(4-propan-2-ylcyclohexyl)-1,3-benzoxazol-6-yl]-6-(trifluoromethyl)pyridine-2-carboxamide?
N-[5-morpholin-4-yl-2-(4-propan-2-ylcyclohexyl)-1,3-benzoxazol-6-yl]-6-(trifluoromethyl)pyridine-2-carboxamide has a molecular weight of 516.56 g/mol, XLogP of 6.26, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-morpholin-4-yl-2-(4-propan-2-ylcyclohexyl)-1,3-benzoxazol-6-yl]-6-(trifluoromethyl)pyridine-2-carboxamide is sourced from PubChem (CID 155448884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).