4-chloro-N-[1-[4-[2-(trifluoromethyl)quinolin-4-yl]oxycyclohexyl]propyl]benzamide

C26H26ClF3N2O2 — CID 121318779

IUPAC4-chloro-N-[1-[4-[2-(trifluoromethyl)quinolin-4-yl]oxycyclohexyl]propyl]benzamide
SMILESCCC(NC(=O)c1ccc(Cl)cc1)C1CCC(Oc2cc(C(F)(F)F)nc3ccccc23)CC1
InChIInChI=1S/C26H26ClF3N2O2/c1-2-21(32-25(33)17-7-11-18(27)12-8-17)16-9-13-19(14-10-16)34-23-15-24(26(28,29)30)31-22-6-4-3-5-20(22)23/h3-8,11-12,15-16,19,21H,2,9-10,13-14H2,1H3,(H,32,33)
InChIKeyBKLFPKGJEGLRAM-UHFFFAOYSA-N
MW490.95 g/mol
LogP7.05
Rot. Bonds6

About 4-chloro-N-[1-[4-[2-(trifluoromethyl)quinolin-4-yl]oxycyclohexyl]propyl]benzamide

4-chloro-N-[1-[4-[2-(trifluoromethyl)quinolin-4-yl]oxycyclohexyl]propyl]benzamide (PubChem CID 121318779) has the molecular formula C26H26ClF3N2O2 and a molecular weight of 490.95 g/mol. Its IUPAC name is 4-chloro-N-[1-[4-[2-(trifluoromethyl)quinolin-4-yl]oxycyclohexyl]propyl]benzamide.

Molecular Properties

Compound Name4-chloro-N-[1-[4-[2-(trifluoromethyl)quinolin-4-yl]oxycyclohexyl]propyl]benzamide
PubChem CID121318779
Molecular FormulaC26H26ClF3N2O2
Molecular Weight490.95 g/mol
Exact Mass490.16
IUPAC Name4-chloro-N-[1-[4-[2-(trifluoromethyl)quinolin-4-yl]oxycyclohexyl]propyl]benzamide
SMILESCCC(NC(=O)c1ccc(Cl)cc1)C1CCC(Oc2cc(C(F)(F)F)nc3ccccc23)CC1
InChIInChI=1S/C26H26ClF3N2O2/c1-2-21(32-25(33)17-7-11-18(27)12-8-17)16-9-13-19(14-10-16)34-23-15-24(26(28,29)30)31-22-6-4-3-5-20(22)23/h3-8,11-12,15-16,19,21H,2,9-10,13-14H2,1H3,(H,32,33)
InChIKeyBKLFPKGJEGLRAM-UHFFFAOYSA-N
XLogP7.05
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.95
LogP ≤ 57.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[1-[4-[2-(trifluoromethyl)quinolin-4-yl]oxycyclohexyl]propyl]benzamide?
The IUPAC name of 4-chloro-N-[1-[4-[2-(trifluoromethyl)quinolin-4-yl]oxycyclohexyl]propyl]benzamide (CID 121318779) is 4-chloro-N-[1-[4-[2-(trifluoromethyl)quinolin-4-yl]oxycyclohexyl]propyl]benzamide.
What is the SMILES notation for 4-chloro-N-[1-[4-[2-(trifluoromethyl)quinolin-4-yl]oxycyclohexyl]propyl]benzamide?
The canonical SMILES for 4-chloro-N-[1-[4-[2-(trifluoromethyl)quinolin-4-yl]oxycyclohexyl]propyl]benzamide is CCC(NC(=O)c1ccc(Cl)cc1)C1CCC(Oc2cc(C(F)(F)F)nc3ccccc23)CC1.
What is the InChIKey of 4-chloro-N-[1-[4-[2-(trifluoromethyl)quinolin-4-yl]oxycyclohexyl]propyl]benzamide?
The InChIKey is BKLFPKGJEGLRAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26ClF3N2O2/c1-2-21(32-25(33)17-7-11-18(27)12-8-17)16-9-13-19(14-10-16)34-23-15-24(26(28,29)30)31-22-6-4-3-5-20(22)23/h3-8,11-12,15-16,19,21H,2,9-10,13-14H2,1H3,(H,32,33).
What are the key properties of 4-chloro-N-[1-[4-[2-(trifluoromethyl)quinolin-4-yl]oxycyclohexyl]propyl]benzamide?
4-chloro-N-[1-[4-[2-(trifluoromethyl)quinolin-4-yl]oxycyclohexyl]propyl]benzamide has a molecular weight of 490.95 g/mol, XLogP of 7.05, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[1-[4-[2-(trifluoromethyl)quinolin-4-yl]oxycyclohexyl]propyl]benzamide is sourced from PubChem (CID 121318779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).