N-[(1R,3S)-3-[[6-fluoro-2-(trifluoromethyl)quinolin-4-yl]amino]cyclohexyl]-4-imidazol-1-ylbenzamide

C26H23F4N5O — CID 163229697

IUPACN-[(1R,3S)-3-[[6-fluoro-2-(trifluoromethyl)quinolin-4-yl]amino]cyclohexyl]-4-imidazol-1-ylbenzamide
SMILESO=C(N[C@@H]1CCC[C@H](Nc2cc(C(F)(F)F)nc3ccc(F)cc23)C1)c1ccc(-n2ccnc2)cc1
InChIInChI=1S/C26H23F4N5O/c27-17-6-9-22-21(12-17)23(14-24(34-22)26(28,29)30)32-18-2-1-3-19(13-18)33-25(36)16-4-7-20(8-5-16)35-11-10-31-15-35/h4-12,14-15,18-19H,1-3,13H2,(H,32,34)(H,33,36)/t18-,19+/m0/s1
InChIKeyAMNCXJISWNWSLC-RBUKOAKNSA-N
MW497.50 g/mol
LogP5.73
Rot. Bonds5

About N-[(1R,3S)-3-[[6-fluoro-2-(trifluoromethyl)quinolin-4-yl]amino]cyclohexyl]-4-imidazol-1-ylbenzamide

N-[(1R,3S)-3-[[6-fluoro-2-(trifluoromethyl)quinolin-4-yl]amino]cyclohexyl]-4-imidazol-1-ylbenzamide (PubChem CID 163229697) has the molecular formula C26H23F4N5O and a molecular weight of 497.50 g/mol. Its IUPAC name is N-[(1R,3S)-3-[[6-fluoro-2-(trifluoromethyl)quinolin-4-yl]amino]cyclohexyl]-4-imidazol-1-ylbenzamide.

Molecular Properties

Compound NameN-[(1R,3S)-3-[[6-fluoro-2-(trifluoromethyl)quinolin-4-yl]amino]cyclohexyl]-4-imidazol-1-ylbenzamide
PubChem CID163229697
Molecular FormulaC26H23F4N5O
Molecular Weight497.50 g/mol
Exact Mass497.18
IUPAC NameN-[(1R,3S)-3-[[6-fluoro-2-(trifluoromethyl)quinolin-4-yl]amino]cyclohexyl]-4-imidazol-1-ylbenzamide
SMILESO=C(N[C@@H]1CCC[C@H](Nc2cc(C(F)(F)F)nc3ccc(F)cc23)C1)c1ccc(-n2ccnc2)cc1
InChIInChI=1S/C26H23F4N5O/c27-17-6-9-22-21(12-17)23(14-24(34-22)26(28,29)30)32-18-2-1-3-19(13-18)33-25(36)16-4-7-20(8-5-16)35-11-10-31-15-35/h4-12,14-15,18-19H,1-3,13H2,(H,32,34)(H,33,36)/t18-,19+/m0/s1
InChIKeyAMNCXJISWNWSLC-RBUKOAKNSA-N
XLogP5.73
TPSA71.84 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.50
LogP ≤ 55.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(1R,3S)-3-[[6-fluoro-2-(trifluoromethyl)quinolin-4-yl]amino]cyclohexyl]-4-imidazol-1-ylbenzamide?
The IUPAC name of N-[(1R,3S)-3-[[6-fluoro-2-(trifluoromethyl)quinolin-4-yl]amino]cyclohexyl]-4-imidazol-1-ylbenzamide (CID 163229697) is N-[(1R,3S)-3-[[6-fluoro-2-(trifluoromethyl)quinolin-4-yl]amino]cyclohexyl]-4-imidazol-1-ylbenzamide.
What is the SMILES notation for N-[(1R,3S)-3-[[6-fluoro-2-(trifluoromethyl)quinolin-4-yl]amino]cyclohexyl]-4-imidazol-1-ylbenzamide?
The canonical SMILES for N-[(1R,3S)-3-[[6-fluoro-2-(trifluoromethyl)quinolin-4-yl]amino]cyclohexyl]-4-imidazol-1-ylbenzamide is O=C(N[C@@H]1CCC[C@H](Nc2cc(C(F)(F)F)nc3ccc(F)cc23)C1)c1ccc(-n2ccnc2)cc1.
What is the InChIKey of N-[(1R,3S)-3-[[6-fluoro-2-(trifluoromethyl)quinolin-4-yl]amino]cyclohexyl]-4-imidazol-1-ylbenzamide?
The InChIKey is AMNCXJISWNWSLC-RBUKOAKNSA-N. The full InChI is InChI=1S/C26H23F4N5O/c27-17-6-9-22-21(12-17)23(14-24(34-22)26(28,29)30)32-18-2-1-3-19(13-18)33-25(36)16-4-7-20(8-5-16)35-11-10-31-15-35/h4-12,14-15,18-19H,1-3,13H2,(H,32,34)(H,33,36)/t18-,19+/m0/s1.
What are the key properties of N-[(1R,3S)-3-[[6-fluoro-2-(trifluoromethyl)quinolin-4-yl]amino]cyclohexyl]-4-imidazol-1-ylbenzamide?
N-[(1R,3S)-3-[[6-fluoro-2-(trifluoromethyl)quinolin-4-yl]amino]cyclohexyl]-4-imidazol-1-ylbenzamide has a molecular weight of 497.50 g/mol, XLogP of 5.73, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R,3S)-3-[[6-fluoro-2-(trifluoromethyl)quinolin-4-yl]amino]cyclohexyl]-4-imidazol-1-ylbenzamide is sourced from PubChem (CID 163229697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).