2-phenyl-N-[4-[[2-(trifluoromethyl)quinolin-4-yl]amino]cyclohexyl]butanamide

C26H28F3N3O — CID 163266929

IUPAC2-phenyl-N-[4-[[2-(trifluoromethyl)quinolin-4-yl]amino]cyclohexyl]butanamide
SMILESCCC(C(=O)NC1CCC(Nc2cc(C(F)(F)F)nc3ccccc23)CC1)c1ccccc1
InChIInChI=1S/C26H28F3N3O/c1-2-20(17-8-4-3-5-9-17)25(33)31-19-14-12-18(13-15-19)30-23-16-24(26(27,28)29)32-22-11-7-6-10-21(22)23/h3-11,16,18-20H,2,12-15H2,1H3,(H,30,32)(H,31,33)
InChIKeyQZZCWUQCMKOOTQ-UHFFFAOYSA-N
MW455.52 g/mol
LogP6.29
Rot. Bonds6

About 2-phenyl-N-[4-[[2-(trifluoromethyl)quinolin-4-yl]amino]cyclohexyl]butanamide

2-phenyl-N-[4-[[2-(trifluoromethyl)quinolin-4-yl]amino]cyclohexyl]butanamide (PubChem CID 163266929) has the molecular formula C26H28F3N3O and a molecular weight of 455.52 g/mol. Its IUPAC name is 2-phenyl-N-[4-[[2-(trifluoromethyl)quinolin-4-yl]amino]cyclohexyl]butanamide.

Molecular Properties

Compound Name2-phenyl-N-[4-[[2-(trifluoromethyl)quinolin-4-yl]amino]cyclohexyl]butanamide
PubChem CID163266929
Molecular FormulaC26H28F3N3O
Molecular Weight455.52 g/mol
Exact Mass455.22
IUPAC Name2-phenyl-N-[4-[[2-(trifluoromethyl)quinolin-4-yl]amino]cyclohexyl]butanamide
SMILESCCC(C(=O)NC1CCC(Nc2cc(C(F)(F)F)nc3ccccc23)CC1)c1ccccc1
InChIInChI=1S/C26H28F3N3O/c1-2-20(17-8-4-3-5-9-17)25(33)31-19-14-12-18(13-15-19)30-23-16-24(26(27,28)29)32-22-11-7-6-10-21(22)23/h3-11,16,18-20H,2,12-15H2,1H3,(H,30,32)(H,31,33)
InChIKeyQZZCWUQCMKOOTQ-UHFFFAOYSA-N
XLogP6.29
TPSA54.02 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.52
LogP ≤ 56.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-phenyl-N-[4-[[2-(trifluoromethyl)quinolin-4-yl]amino]cyclohexyl]butanamide?
The IUPAC name of 2-phenyl-N-[4-[[2-(trifluoromethyl)quinolin-4-yl]amino]cyclohexyl]butanamide (CID 163266929) is 2-phenyl-N-[4-[[2-(trifluoromethyl)quinolin-4-yl]amino]cyclohexyl]butanamide.
What is the SMILES notation for 2-phenyl-N-[4-[[2-(trifluoromethyl)quinolin-4-yl]amino]cyclohexyl]butanamide?
The canonical SMILES for 2-phenyl-N-[4-[[2-(trifluoromethyl)quinolin-4-yl]amino]cyclohexyl]butanamide is CCC(C(=O)NC1CCC(Nc2cc(C(F)(F)F)nc3ccccc23)CC1)c1ccccc1.
What is the InChIKey of 2-phenyl-N-[4-[[2-(trifluoromethyl)quinolin-4-yl]amino]cyclohexyl]butanamide?
The InChIKey is QZZCWUQCMKOOTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28F3N3O/c1-2-20(17-8-4-3-5-9-17)25(33)31-19-14-12-18(13-15-19)30-23-16-24(26(27,28)29)32-22-11-7-6-10-21(22)23/h3-11,16,18-20H,2,12-15H2,1H3,(H,30,32)(H,31,33).
What are the key properties of 2-phenyl-N-[4-[[2-(trifluoromethyl)quinolin-4-yl]amino]cyclohexyl]butanamide?
2-phenyl-N-[4-[[2-(trifluoromethyl)quinolin-4-yl]amino]cyclohexyl]butanamide has a molecular weight of 455.52 g/mol, XLogP of 6.29, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenyl-N-[4-[[2-(trifluoromethyl)quinolin-4-yl]amino]cyclohexyl]butanamide is sourced from PubChem (CID 163266929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).