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

C21H23F3N2O2 — CID 176819271

IUPAC2-[(2R)-4-hydroxybutan-2-yl]-8-[4-(trifluoromethyl)cyclohexen-1-yl]quinoline-3-carboxamide
SMILESC[C@H](CCO)c1nc2c(C3=CCC(C(F)(F)F)CC3)cccc2cc1C(N)=O
InChIInChI=1S/C21H23F3N2O2/c1-12(9-10-27)18-17(20(25)28)11-14-3-2-4-16(19(14)26-18)13-5-7-15(8-6-13)21(22,23)24/h2-5,11-12,15,27H,6-10H2,1H3,(H2,25,28)/t12-,15?/m1/s1
InChIKeyLMGAINMUJNMMMO-KEKZHRQWSA-N
MW392.42 g/mol
LogP4.57
Rot. Bonds5

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

2-[(2R)-4-hydroxybutan-2-yl]-8-[4-(trifluoromethyl)cyclohexen-1-yl]quinoline-3-carboxamide (PubChem CID 176819271) has the molecular formula C21H23F3N2O2 and a molecular weight of 392.42 g/mol. Its IUPAC name is 2-[(2R)-4-hydroxybutan-2-yl]-8-[4-(trifluoromethyl)cyclohexen-1-yl]quinoline-3-carboxamide.

Molecular Properties

Compound Name2-[(2R)-4-hydroxybutan-2-yl]-8-[4-(trifluoromethyl)cyclohexen-1-yl]quinoline-3-carboxamide
PubChem CID176819271
Molecular FormulaC21H23F3N2O2
Molecular Weight392.42 g/mol
Exact Mass392.17
IUPAC Name2-[(2R)-4-hydroxybutan-2-yl]-8-[4-(trifluoromethyl)cyclohexen-1-yl]quinoline-3-carboxamide
SMILESC[C@H](CCO)c1nc2c(C3=CCC(C(F)(F)F)CC3)cccc2cc1C(N)=O
InChIInChI=1S/C21H23F3N2O2/c1-12(9-10-27)18-17(20(25)28)11-14-3-2-4-16(19(14)26-18)13-5-7-15(8-6-13)21(22,23)24/h2-5,11-12,15,27H,6-10H2,1H3,(H2,25,28)/t12-,15?/m1/s1
InChIKeyLMGAINMUJNMMMO-KEKZHRQWSA-N
XLogP4.57
TPSA76.21 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.42
LogP ≤ 54.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[(2R)-4-hydroxybutan-2-yl]-8-[4-(trifluoromethyl)cyclohexen-1-yl]quinoline-3-carboxamide?
The IUPAC name of 2-[(2R)-4-hydroxybutan-2-yl]-8-[4-(trifluoromethyl)cyclohexen-1-yl]quinoline-3-carboxamide (CID 176819271) is 2-[(2R)-4-hydroxybutan-2-yl]-8-[4-(trifluoromethyl)cyclohexen-1-yl]quinoline-3-carboxamide.
What is the SMILES notation for 2-[(2R)-4-hydroxybutan-2-yl]-8-[4-(trifluoromethyl)cyclohexen-1-yl]quinoline-3-carboxamide?
The canonical SMILES for 2-[(2R)-4-hydroxybutan-2-yl]-8-[4-(trifluoromethyl)cyclohexen-1-yl]quinoline-3-carboxamide is C[C@H](CCO)c1nc2c(C3=CCC(C(F)(F)F)CC3)cccc2cc1C(N)=O.
What is the InChIKey of 2-[(2R)-4-hydroxybutan-2-yl]-8-[4-(trifluoromethyl)cyclohexen-1-yl]quinoline-3-carboxamide?
The InChIKey is LMGAINMUJNMMMO-KEKZHRQWSA-N. The full InChI is InChI=1S/C21H23F3N2O2/c1-12(9-10-27)18-17(20(25)28)11-14-3-2-4-16(19(14)26-18)13-5-7-15(8-6-13)21(22,23)24/h2-5,11-12,15,27H,6-10H2,1H3,(H2,25,28)/t12-,15?/m1/s1.
What are the key properties of 2-[(2R)-4-hydroxybutan-2-yl]-8-[4-(trifluoromethyl)cyclohexen-1-yl]quinoline-3-carboxamide?
2-[(2R)-4-hydroxybutan-2-yl]-8-[4-(trifluoromethyl)cyclohexen-1-yl]quinoline-3-carboxamide has a molecular weight of 392.42 g/mol, XLogP of 4.57, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2R)-4-hydroxybutan-2-yl]-8-[4-(trifluoromethyl)cyclohexen-1-yl]quinoline-3-carboxamide is sourced from PubChem (CID 176819271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).