N-[6-(2-methyl-1,3-oxazol-5-yl)isoquinolin-3-yl]-4-(3,3,3-trifluoropropylamino)cyclohexane-1-carboxamide

C23H25F3N4O2 — CID 138559160

IUPACN-[6-(2-methyl-1,3-oxazol-5-yl)isoquinolin-3-yl]-4-(3,3,3-trifluoropropylamino)cyclohexane-1-carboxamide
SMILESCc1ncc(-c2ccc3cnc(NC(=O)C4CCC(NCCC(F)(F)F)CC4)cc3c2)o1
InChIInChI=1S/C23H25F3N4O2/c1-14-28-13-20(32-14)16-2-3-17-12-29-21(11-18(17)10-16)30-22(31)15-4-6-19(7-5-15)27-9-8-23(24,25)26/h2-3,10-13,15,19,27H,4-9H2,1H3,(H,29,30,31)
InChIKeyWJIOKQRGONYEIN-UHFFFAOYSA-N
MW446.47 g/mol
LogP5.24
Rot. Bonds6

About N-[6-(2-methyl-1,3-oxazol-5-yl)isoquinolin-3-yl]-4-(3,3,3-trifluoropropylamino)cyclohexane-1-carboxamide

N-[6-(2-methyl-1,3-oxazol-5-yl)isoquinolin-3-yl]-4-(3,3,3-trifluoropropylamino)cyclohexane-1-carboxamide (PubChem CID 138559160) has the molecular formula C23H25F3N4O2 and a molecular weight of 446.47 g/mol. Its IUPAC name is N-[6-(2-methyl-1,3-oxazol-5-yl)isoquinolin-3-yl]-4-(3,3,3-trifluoropropylamino)cyclohexane-1-carboxamide.

Molecular Properties

Compound NameN-[6-(2-methyl-1,3-oxazol-5-yl)isoquinolin-3-yl]-4-(3,3,3-trifluoropropylamino)cyclohexane-1-carboxamide
PubChem CID138559160
Molecular FormulaC23H25F3N4O2
Molecular Weight446.47 g/mol
Exact Mass446.19
IUPAC NameN-[6-(2-methyl-1,3-oxazol-5-yl)isoquinolin-3-yl]-4-(3,3,3-trifluoropropylamino)cyclohexane-1-carboxamide
SMILESCc1ncc(-c2ccc3cnc(NC(=O)C4CCC(NCCC(F)(F)F)CC4)cc3c2)o1
InChIInChI=1S/C23H25F3N4O2/c1-14-28-13-20(32-14)16-2-3-17-12-29-21(11-18(17)10-16)30-22(31)15-4-6-19(7-5-15)27-9-8-23(24,25)26/h2-3,10-13,15,19,27H,4-9H2,1H3,(H,29,30,31)
InChIKeyWJIOKQRGONYEIN-UHFFFAOYSA-N
XLogP5.24
TPSA80.05 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.47
LogP ≤ 55.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[6-(2-methyl-1,3-oxazol-5-yl)isoquinolin-3-yl]-4-(3,3,3-trifluoropropylamino)cyclohexane-1-carboxamide?
The IUPAC name of N-[6-(2-methyl-1,3-oxazol-5-yl)isoquinolin-3-yl]-4-(3,3,3-trifluoropropylamino)cyclohexane-1-carboxamide (CID 138559160) is N-[6-(2-methyl-1,3-oxazol-5-yl)isoquinolin-3-yl]-4-(3,3,3-trifluoropropylamino)cyclohexane-1-carboxamide.
What is the SMILES notation for N-[6-(2-methyl-1,3-oxazol-5-yl)isoquinolin-3-yl]-4-(3,3,3-trifluoropropylamino)cyclohexane-1-carboxamide?
The canonical SMILES for N-[6-(2-methyl-1,3-oxazol-5-yl)isoquinolin-3-yl]-4-(3,3,3-trifluoropropylamino)cyclohexane-1-carboxamide is Cc1ncc(-c2ccc3cnc(NC(=O)C4CCC(NCCC(F)(F)F)CC4)cc3c2)o1.
What is the InChIKey of N-[6-(2-methyl-1,3-oxazol-5-yl)isoquinolin-3-yl]-4-(3,3,3-trifluoropropylamino)cyclohexane-1-carboxamide?
The InChIKey is WJIOKQRGONYEIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25F3N4O2/c1-14-28-13-20(32-14)16-2-3-17-12-29-21(11-18(17)10-16)30-22(31)15-4-6-19(7-5-15)27-9-8-23(24,25)26/h2-3,10-13,15,19,27H,4-9H2,1H3,(H,29,30,31).
What are the key properties of N-[6-(2-methyl-1,3-oxazol-5-yl)isoquinolin-3-yl]-4-(3,3,3-trifluoropropylamino)cyclohexane-1-carboxamide?
N-[6-(2-methyl-1,3-oxazol-5-yl)isoquinolin-3-yl]-4-(3,3,3-trifluoropropylamino)cyclohexane-1-carboxamide has a molecular weight of 446.47 g/mol, XLogP of 5.24, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-(2-methyl-1,3-oxazol-5-yl)isoquinolin-3-yl]-4-(3,3,3-trifluoropropylamino)cyclohexane-1-carboxamide is sourced from PubChem (CID 138559160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).