2-[(2R)-1-hydroxypropan-2-yl]-6-methoxy-8-[4-(trifluoromethyl)cyclohexen-1-yl]quinoline-3-carboxamide

C21H23F3N2O3 — CID 176819281

IUPAC2-[(2R)-1-hydroxypropan-2-yl]-6-methoxy-8-[4-(trifluoromethyl)cyclohexen-1-yl]quinoline-3-carboxamide
SMILESCOc1cc(C2=CCC(C(F)(F)F)CC2)c2nc([C@@H](C)CO)c(C(N)=O)cc2c1
InChIInChI=1S/C21H23F3N2O3/c1-11(10-27)18-17(20(25)28)8-13-7-15(29-2)9-16(19(13)26-18)12-3-5-14(6-4-12)21(22,23)24/h3,7-9,11,14,27H,4-6,10H2,1-2H3,(H2,25,28)/t11-,14?/m0/s1
InChIKeyKXRWBWQFCPRFBZ-ZSOXZCCMSA-N
MW408.42 g/mol
LogP4.18
Rot. Bonds5

About 2-[(2R)-1-hydroxypropan-2-yl]-6-methoxy-8-[4-(trifluoromethyl)cyclohexen-1-yl]quinoline-3-carboxamide

2-[(2R)-1-hydroxypropan-2-yl]-6-methoxy-8-[4-(trifluoromethyl)cyclohexen-1-yl]quinoline-3-carboxamide (PubChem CID 176819281) has the molecular formula C21H23F3N2O3 and a molecular weight of 408.42 g/mol. Its IUPAC name is 2-[(2R)-1-hydroxypropan-2-yl]-6-methoxy-8-[4-(trifluoromethyl)cyclohexen-1-yl]quinoline-3-carboxamide.

Molecular Properties

Compound Name2-[(2R)-1-hydroxypropan-2-yl]-6-methoxy-8-[4-(trifluoromethyl)cyclohexen-1-yl]quinoline-3-carboxamide
PubChem CID176819281
Molecular FormulaC21H23F3N2O3
Molecular Weight408.42 g/mol
Exact Mass408.17
IUPAC Name2-[(2R)-1-hydroxypropan-2-yl]-6-methoxy-8-[4-(trifluoromethyl)cyclohexen-1-yl]quinoline-3-carboxamide
SMILESCOc1cc(C2=CCC(C(F)(F)F)CC2)c2nc([C@@H](C)CO)c(C(N)=O)cc2c1
InChIInChI=1S/C21H23F3N2O3/c1-11(10-27)18-17(20(25)28)8-13-7-15(29-2)9-16(19(13)26-18)12-3-5-14(6-4-12)21(22,23)24/h3,7-9,11,14,27H,4-6,10H2,1-2H3,(H2,25,28)/t11-,14?/m0/s1
InChIKeyKXRWBWQFCPRFBZ-ZSOXZCCMSA-N
XLogP4.18
TPSA85.44 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.42
LogP ≤ 54.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(2R)-1-hydroxypropan-2-yl]-6-methoxy-8-[4-(trifluoromethyl)cyclohexen-1-yl]quinoline-3-carboxamide?
The IUPAC name of 2-[(2R)-1-hydroxypropan-2-yl]-6-methoxy-8-[4-(trifluoromethyl)cyclohexen-1-yl]quinoline-3-carboxamide (CID 176819281) is 2-[(2R)-1-hydroxypropan-2-yl]-6-methoxy-8-[4-(trifluoromethyl)cyclohexen-1-yl]quinoline-3-carboxamide.
What is the SMILES notation for 2-[(2R)-1-hydroxypropan-2-yl]-6-methoxy-8-[4-(trifluoromethyl)cyclohexen-1-yl]quinoline-3-carboxamide?
The canonical SMILES for 2-[(2R)-1-hydroxypropan-2-yl]-6-methoxy-8-[4-(trifluoromethyl)cyclohexen-1-yl]quinoline-3-carboxamide is COc1cc(C2=CCC(C(F)(F)F)CC2)c2nc([C@@H](C)CO)c(C(N)=O)cc2c1.
What is the InChIKey of 2-[(2R)-1-hydroxypropan-2-yl]-6-methoxy-8-[4-(trifluoromethyl)cyclohexen-1-yl]quinoline-3-carboxamide?
The InChIKey is KXRWBWQFCPRFBZ-ZSOXZCCMSA-N. The full InChI is InChI=1S/C21H23F3N2O3/c1-11(10-27)18-17(20(25)28)8-13-7-15(29-2)9-16(19(13)26-18)12-3-5-14(6-4-12)21(22,23)24/h3,7-9,11,14,27H,4-6,10H2,1-2H3,(H2,25,28)/t11-,14?/m0/s1.
What are the key properties of 2-[(2R)-1-hydroxypropan-2-yl]-6-methoxy-8-[4-(trifluoromethyl)cyclohexen-1-yl]quinoline-3-carboxamide?
2-[(2R)-1-hydroxypropan-2-yl]-6-methoxy-8-[4-(trifluoromethyl)cyclohexen-1-yl]quinoline-3-carboxamide has a molecular weight of 408.42 g/mol, XLogP of 4.18, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2R)-1-hydroxypropan-2-yl]-6-methoxy-8-[4-(trifluoromethyl)cyclohexen-1-yl]quinoline-3-carboxamide is sourced from PubChem (CID 176819281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).