N-[(1R)-1-[4-(6-fluoroquinolin-4-yl)cyclohexyl]ethyl]-4-imidazol-1-ylbenzamide

C27H27FN4O — CID 121332535

IUPACN-[(1R)-1-[4-(6-fluoroquinolin-4-yl)cyclohexyl]ethyl]-4-imidazol-1-ylbenzamide
SMILESC[C@@H](NC(=O)c1ccc(-n2ccnc2)cc1)C1CCC(c2ccnc3ccc(F)cc23)CC1
InChIInChI=1S/C27H27FN4O/c1-18(31-27(33)21-6-9-23(10-7-21)32-15-14-29-17-32)19-2-4-20(5-3-19)24-12-13-30-26-11-8-22(28)16-25(24)26/h6-20H,2-5H2,1H3,(H,31,33)/t18-,19?,20?/m1/s1
InChIKeyIMHSANFTMHBJSB-XEVCZEQESA-N
MW442.54 g/mol
LogP5.65
Rot. Bonds5

About N-[(1R)-1-[4-(6-fluoroquinolin-4-yl)cyclohexyl]ethyl]-4-imidazol-1-ylbenzamide

N-[(1R)-1-[4-(6-fluoroquinolin-4-yl)cyclohexyl]ethyl]-4-imidazol-1-ylbenzamide (PubChem CID 121332535) has the molecular formula C27H27FN4O and a molecular weight of 442.54 g/mol. Its IUPAC name is N-[(1R)-1-[4-(6-fluoroquinolin-4-yl)cyclohexyl]ethyl]-4-imidazol-1-ylbenzamide.

Molecular Properties

Compound NameN-[(1R)-1-[4-(6-fluoroquinolin-4-yl)cyclohexyl]ethyl]-4-imidazol-1-ylbenzamide
PubChem CID121332535
Molecular FormulaC27H27FN4O
Molecular Weight442.54 g/mol
Exact Mass442.22
IUPAC NameN-[(1R)-1-[4-(6-fluoroquinolin-4-yl)cyclohexyl]ethyl]-4-imidazol-1-ylbenzamide
SMILESC[C@@H](NC(=O)c1ccc(-n2ccnc2)cc1)C1CCC(c2ccnc3ccc(F)cc23)CC1
InChIInChI=1S/C27H27FN4O/c1-18(31-27(33)21-6-9-23(10-7-21)32-15-14-29-17-32)19-2-4-20(5-3-19)24-12-13-30-26-11-8-22(28)16-25(24)26/h6-20H,2-5H2,1H3,(H,31,33)/t18-,19?,20?/m1/s1
InChIKeyIMHSANFTMHBJSB-XEVCZEQESA-N
XLogP5.65
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.54
LogP ≤ 55.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-[4-(6-fluoroquinolin-4-yl)cyclohexyl]ethyl]-4-imidazol-1-ylbenzamide?
The IUPAC name of N-[(1R)-1-[4-(6-fluoroquinolin-4-yl)cyclohexyl]ethyl]-4-imidazol-1-ylbenzamide (CID 121332535) is N-[(1R)-1-[4-(6-fluoroquinolin-4-yl)cyclohexyl]ethyl]-4-imidazol-1-ylbenzamide.
What is the SMILES notation for N-[(1R)-1-[4-(6-fluoroquinolin-4-yl)cyclohexyl]ethyl]-4-imidazol-1-ylbenzamide?
The canonical SMILES for N-[(1R)-1-[4-(6-fluoroquinolin-4-yl)cyclohexyl]ethyl]-4-imidazol-1-ylbenzamide is C[C@@H](NC(=O)c1ccc(-n2ccnc2)cc1)C1CCC(c2ccnc3ccc(F)cc23)CC1.
What is the InChIKey of N-[(1R)-1-[4-(6-fluoroquinolin-4-yl)cyclohexyl]ethyl]-4-imidazol-1-ylbenzamide?
The InChIKey is IMHSANFTMHBJSB-XEVCZEQESA-N. The full InChI is InChI=1S/C27H27FN4O/c1-18(31-27(33)21-6-9-23(10-7-21)32-15-14-29-17-32)19-2-4-20(5-3-19)24-12-13-30-26-11-8-22(28)16-25(24)26/h6-20H,2-5H2,1H3,(H,31,33)/t18-,19?,20?/m1/s1.
What are the key properties of N-[(1R)-1-[4-(6-fluoroquinolin-4-yl)cyclohexyl]ethyl]-4-imidazol-1-ylbenzamide?
N-[(1R)-1-[4-(6-fluoroquinolin-4-yl)cyclohexyl]ethyl]-4-imidazol-1-ylbenzamide has a molecular weight of 442.54 g/mol, XLogP of 5.65, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-1-[4-(6-fluoroquinolin-4-yl)cyclohexyl]ethyl]-4-imidazol-1-ylbenzamide is sourced from PubChem (CID 121332535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).