3-(5-bromo-2-fluorophenyl)-N-[(1R,3S)-3-[[2-(trifluoromethyl)quinolin-4-yl]amino]cyclohexyl]propanamide

C25H24BrF4N3O — CID 163228918

IUPAC3-(5-bromo-2-fluorophenyl)-N-[(1R,3S)-3-[[2-(trifluoromethyl)quinolin-4-yl]amino]cyclohexyl]propanamide
SMILESO=C(CCc1cc(Br)ccc1F)N[C@@H]1CCC[C@H](Nc2cc(C(F)(F)F)nc3ccccc23)C1
InChIInChI=1S/C25H24BrF4N3O/c26-16-9-10-20(27)15(12-16)8-11-24(34)32-18-5-3-4-17(13-18)31-22-14-23(25(28,29)30)33-21-7-2-1-6-19(21)22/h1-2,6-7,9-10,12,14,17-18H,3-5,8,11,13H2,(H,31,33)(H,32,34)/t17-,18+/m0/s1
InChIKeyGLBWQQAYTHLWFT-ZWKOTPCHSA-N
MW538.38 g/mol
LogP6.63
Rot. Bonds6

About 3-(5-bromo-2-fluorophenyl)-N-[(1R,3S)-3-[[2-(trifluoromethyl)quinolin-4-yl]amino]cyclohexyl]propanamide

3-(5-bromo-2-fluorophenyl)-N-[(1R,3S)-3-[[2-(trifluoromethyl)quinolin-4-yl]amino]cyclohexyl]propanamide (PubChem CID 163228918) has the molecular formula C25H24BrF4N3O and a molecular weight of 538.38 g/mol. Its IUPAC name is 3-(5-bromo-2-fluorophenyl)-N-[(1R,3S)-3-[[2-(trifluoromethyl)quinolin-4-yl]amino]cyclohexyl]propanamide.

Molecular Properties

Compound Name3-(5-bromo-2-fluorophenyl)-N-[(1R,3S)-3-[[2-(trifluoromethyl)quinolin-4-yl]amino]cyclohexyl]propanamide
PubChem CID163228918
Molecular FormulaC25H24BrF4N3O
Molecular Weight538.38 g/mol
Exact Mass537.10
IUPAC Name3-(5-bromo-2-fluorophenyl)-N-[(1R,3S)-3-[[2-(trifluoromethyl)quinolin-4-yl]amino]cyclohexyl]propanamide
SMILESO=C(CCc1cc(Br)ccc1F)N[C@@H]1CCC[C@H](Nc2cc(C(F)(F)F)nc3ccccc23)C1
InChIInChI=1S/C25H24BrF4N3O/c26-16-9-10-20(27)15(12-16)8-11-24(34)32-18-5-3-4-17(13-18)31-22-14-23(25(28,29)30)33-21-7-2-1-6-19(21)22/h1-2,6-7,9-10,12,14,17-18H,3-5,8,11,13H2,(H,31,33)(H,32,34)/t17-,18+/m0/s1
InChIKeyGLBWQQAYTHLWFT-ZWKOTPCHSA-N
XLogP6.63
TPSA54.02 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.38
LogP ≤ 56.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(5-bromo-2-fluorophenyl)-N-[(1R,3S)-3-[[2-(trifluoromethyl)quinolin-4-yl]amino]cyclohexyl]propanamide?
The IUPAC name of 3-(5-bromo-2-fluorophenyl)-N-[(1R,3S)-3-[[2-(trifluoromethyl)quinolin-4-yl]amino]cyclohexyl]propanamide (CID 163228918) is 3-(5-bromo-2-fluorophenyl)-N-[(1R,3S)-3-[[2-(trifluoromethyl)quinolin-4-yl]amino]cyclohexyl]propanamide.
What is the SMILES notation for 3-(5-bromo-2-fluorophenyl)-N-[(1R,3S)-3-[[2-(trifluoromethyl)quinolin-4-yl]amino]cyclohexyl]propanamide?
The canonical SMILES for 3-(5-bromo-2-fluorophenyl)-N-[(1R,3S)-3-[[2-(trifluoromethyl)quinolin-4-yl]amino]cyclohexyl]propanamide is O=C(CCc1cc(Br)ccc1F)N[C@@H]1CCC[C@H](Nc2cc(C(F)(F)F)nc3ccccc23)C1.
What is the InChIKey of 3-(5-bromo-2-fluorophenyl)-N-[(1R,3S)-3-[[2-(trifluoromethyl)quinolin-4-yl]amino]cyclohexyl]propanamide?
The InChIKey is GLBWQQAYTHLWFT-ZWKOTPCHSA-N. The full InChI is InChI=1S/C25H24BrF4N3O/c26-16-9-10-20(27)15(12-16)8-11-24(34)32-18-5-3-4-17(13-18)31-22-14-23(25(28,29)30)33-21-7-2-1-6-19(21)22/h1-2,6-7,9-10,12,14,17-18H,3-5,8,11,13H2,(H,31,33)(H,32,34)/t17-,18+/m0/s1.
What are the key properties of 3-(5-bromo-2-fluorophenyl)-N-[(1R,3S)-3-[[2-(trifluoromethyl)quinolin-4-yl]amino]cyclohexyl]propanamide?
3-(5-bromo-2-fluorophenyl)-N-[(1R,3S)-3-[[2-(trifluoromethyl)quinolin-4-yl]amino]cyclohexyl]propanamide has a molecular weight of 538.38 g/mol, XLogP of 6.63, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-bromo-2-fluorophenyl)-N-[(1R,3S)-3-[[2-(trifluoromethyl)quinolin-4-yl]amino]cyclohexyl]propanamide is sourced from PubChem (CID 163228918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).