N-[(1R)-1-[4-(6-fluoroquinolin-4-yl)cyclohexyl]ethyl]-2-phenylpropanamide

C26H29FN2O — CID 138595573

IUPACN-[(1R)-1-[4-(6-fluoroquinolin-4-yl)cyclohexyl]ethyl]-2-phenylpropanamide
SMILESCC(C(=O)N[C@H](C)C1CCC(c2ccnc3ccc(F)cc23)CC1)c1ccccc1
InChIInChI=1S/C26H29FN2O/c1-17(19-6-4-3-5-7-19)26(30)29-18(2)20-8-10-21(11-9-20)23-14-15-28-25-13-12-22(27)16-24(23)25/h3-7,12-18,20-21H,8-11H2,1-2H3,(H,29,30)/t17?,18-,20?,21?/m1/s1
InChIKeyROTPWNMJUAKOGU-NOUAIBSQSA-N
MW404.53 g/mol
LogP5.96
Rot. Bonds5

About N-[(1R)-1-[4-(6-fluoroquinolin-4-yl)cyclohexyl]ethyl]-2-phenylpropanamide

N-[(1R)-1-[4-(6-fluoroquinolin-4-yl)cyclohexyl]ethyl]-2-phenylpropanamide (PubChem CID 138595573) has the molecular formula C26H29FN2O and a molecular weight of 404.53 g/mol. Its IUPAC name is N-[(1R)-1-[4-(6-fluoroquinolin-4-yl)cyclohexyl]ethyl]-2-phenylpropanamide.

Molecular Properties

Compound NameN-[(1R)-1-[4-(6-fluoroquinolin-4-yl)cyclohexyl]ethyl]-2-phenylpropanamide
PubChem CID138595573
Molecular FormulaC26H29FN2O
Molecular Weight404.53 g/mol
Exact Mass404.23
IUPAC NameN-[(1R)-1-[4-(6-fluoroquinolin-4-yl)cyclohexyl]ethyl]-2-phenylpropanamide
SMILESCC(C(=O)N[C@H](C)C1CCC(c2ccnc3ccc(F)cc23)CC1)c1ccccc1
InChIInChI=1S/C26H29FN2O/c1-17(19-6-4-3-5-7-19)26(30)29-18(2)20-8-10-21(11-9-20)23-14-15-28-25-13-12-22(27)16-24(23)25/h3-7,12-18,20-21H,8-11H2,1-2H3,(H,29,30)/t17?,18-,20?,21?/m1/s1
InChIKeyROTPWNMJUAKOGU-NOUAIBSQSA-N
XLogP5.96
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.53
LogP ≤ 55.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-[4-(6-fluoroquinolin-4-yl)cyclohexyl]ethyl]-2-phenylpropanamide?
The IUPAC name of N-[(1R)-1-[4-(6-fluoroquinolin-4-yl)cyclohexyl]ethyl]-2-phenylpropanamide (CID 138595573) is N-[(1R)-1-[4-(6-fluoroquinolin-4-yl)cyclohexyl]ethyl]-2-phenylpropanamide.
What is the SMILES notation for N-[(1R)-1-[4-(6-fluoroquinolin-4-yl)cyclohexyl]ethyl]-2-phenylpropanamide?
The canonical SMILES for N-[(1R)-1-[4-(6-fluoroquinolin-4-yl)cyclohexyl]ethyl]-2-phenylpropanamide is CC(C(=O)N[C@H](C)C1CCC(c2ccnc3ccc(F)cc23)CC1)c1ccccc1.
What is the InChIKey of N-[(1R)-1-[4-(6-fluoroquinolin-4-yl)cyclohexyl]ethyl]-2-phenylpropanamide?
The InChIKey is ROTPWNMJUAKOGU-NOUAIBSQSA-N. The full InChI is InChI=1S/C26H29FN2O/c1-17(19-6-4-3-5-7-19)26(30)29-18(2)20-8-10-21(11-9-20)23-14-15-28-25-13-12-22(27)16-24(23)25/h3-7,12-18,20-21H,8-11H2,1-2H3,(H,29,30)/t17?,18-,20?,21?/m1/s1.
What are the key properties of N-[(1R)-1-[4-(6-fluoroquinolin-4-yl)cyclohexyl]ethyl]-2-phenylpropanamide?
N-[(1R)-1-[4-(6-fluoroquinolin-4-yl)cyclohexyl]ethyl]-2-phenylpropanamide has a molecular weight of 404.53 g/mol, XLogP of 5.96, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-1-[4-(6-fluoroquinolin-4-yl)cyclohexyl]ethyl]-2-phenylpropanamide is sourced from PubChem (CID 138595573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).