N-[(5-methyl-1,3-oxazol-2-yl)methyl]-8-[4-(trifluoromethyl)cyclohexen-1-yl]quinoline-3-carboxamide

C22H20F3N3O2 — CID 169199786

IUPACN-[(5-methyl-1,3-oxazol-2-yl)methyl]-8-[4-(trifluoromethyl)cyclohexen-1-yl]quinoline-3-carboxamide
SMILESCc1cnc(CNC(=O)c2cnc3c(C4=CCC(C(F)(F)F)CC4)cccc3c2)o1
InChIInChI=1S/C22H20F3N3O2/c1-13-10-26-19(30-13)12-28-21(29)16-9-15-3-2-4-18(20(15)27-11-16)14-5-7-17(8-6-14)22(23,24)25/h2-5,9-11,17H,6-8,12H2,1H3,(H,28,29)
InChIKeyNBTMNYMBOOZWNL-UHFFFAOYSA-N
MW415.42 g/mol
LogP5.21
Rot. Bonds4

About N-[(5-methyl-1,3-oxazol-2-yl)methyl]-8-[4-(trifluoromethyl)cyclohexen-1-yl]quinoline-3-carboxamide

N-[(5-methyl-1,3-oxazol-2-yl)methyl]-8-[4-(trifluoromethyl)cyclohexen-1-yl]quinoline-3-carboxamide (PubChem CID 169199786) has the molecular formula C22H20F3N3O2 and a molecular weight of 415.42 g/mol. Its IUPAC name is N-[(5-methyl-1,3-oxazol-2-yl)methyl]-8-[4-(trifluoromethyl)cyclohexen-1-yl]quinoline-3-carboxamide.

Molecular Properties

Compound NameN-[(5-methyl-1,3-oxazol-2-yl)methyl]-8-[4-(trifluoromethyl)cyclohexen-1-yl]quinoline-3-carboxamide
PubChem CID169199786
Molecular FormulaC22H20F3N3O2
Molecular Weight415.42 g/mol
Exact Mass415.15
IUPAC NameN-[(5-methyl-1,3-oxazol-2-yl)methyl]-8-[4-(trifluoromethyl)cyclohexen-1-yl]quinoline-3-carboxamide
SMILESCc1cnc(CNC(=O)c2cnc3c(C4=CCC(C(F)(F)F)CC4)cccc3c2)o1
InChIInChI=1S/C22H20F3N3O2/c1-13-10-26-19(30-13)12-28-21(29)16-9-15-3-2-4-18(20(15)27-11-16)14-5-7-17(8-6-14)22(23,24)25/h2-5,9-11,17H,6-8,12H2,1H3,(H,28,29)
InChIKeyNBTMNYMBOOZWNL-UHFFFAOYSA-N
XLogP5.21
TPSA68.02 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.42
LogP ≤ 55.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(5-methyl-1,3-oxazol-2-yl)methyl]-8-[4-(trifluoromethyl)cyclohexen-1-yl]quinoline-3-carboxamide?
The IUPAC name of N-[(5-methyl-1,3-oxazol-2-yl)methyl]-8-[4-(trifluoromethyl)cyclohexen-1-yl]quinoline-3-carboxamide (CID 169199786) is N-[(5-methyl-1,3-oxazol-2-yl)methyl]-8-[4-(trifluoromethyl)cyclohexen-1-yl]quinoline-3-carboxamide.
What is the SMILES notation for N-[(5-methyl-1,3-oxazol-2-yl)methyl]-8-[4-(trifluoromethyl)cyclohexen-1-yl]quinoline-3-carboxamide?
The canonical SMILES for N-[(5-methyl-1,3-oxazol-2-yl)methyl]-8-[4-(trifluoromethyl)cyclohexen-1-yl]quinoline-3-carboxamide is Cc1cnc(CNC(=O)c2cnc3c(C4=CCC(C(F)(F)F)CC4)cccc3c2)o1.
What is the InChIKey of N-[(5-methyl-1,3-oxazol-2-yl)methyl]-8-[4-(trifluoromethyl)cyclohexen-1-yl]quinoline-3-carboxamide?
The InChIKey is NBTMNYMBOOZWNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20F3N3O2/c1-13-10-26-19(30-13)12-28-21(29)16-9-15-3-2-4-18(20(15)27-11-16)14-5-7-17(8-6-14)22(23,24)25/h2-5,9-11,17H,6-8,12H2,1H3,(H,28,29).
What are the key properties of N-[(5-methyl-1,3-oxazol-2-yl)methyl]-8-[4-(trifluoromethyl)cyclohexen-1-yl]quinoline-3-carboxamide?
N-[(5-methyl-1,3-oxazol-2-yl)methyl]-8-[4-(trifluoromethyl)cyclohexen-1-yl]quinoline-3-carboxamide has a molecular weight of 415.42 g/mol, XLogP of 5.21, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-methyl-1,3-oxazol-2-yl)methyl]-8-[4-(trifluoromethyl)cyclohexen-1-yl]quinoline-3-carboxamide is sourced from PubChem (CID 169199786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).