(2R)-N-[(1S)-1-(4-chlorophenyl)ethyl]-2-[4-(6-fluoroquinolin-4-yl)cyclohexyl]propanamide

C26H28ClFN2O — CID 138608753

IUPAC(2R)-N-[(1S)-1-(4-chlorophenyl)ethyl]-2-[4-(6-fluoroquinolin-4-yl)cyclohexyl]propanamide
SMILESC[C@H](NC(=O)[C@H](C)C1CCC(c2ccnc3ccc(F)cc23)CC1)c1ccc(Cl)cc1
InChIInChI=1S/C26H28ClFN2O/c1-16(26(31)30-17(2)19-7-9-21(27)10-8-19)18-3-5-20(6-4-18)23-13-14-29-25-12-11-22(28)15-24(23)25/h7-18,20H,3-6H2,1-2H3,(H,30,31)/t16-,17+,18?,20?/m1/s1
InChIKeyNQAADDAAHPVKLT-BUJABKPXSA-N
MW438.97 g/mol
LogP6.81
Rot. Bonds5

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

(2R)-N-[(1S)-1-(4-chlorophenyl)ethyl]-2-[4-(6-fluoroquinolin-4-yl)cyclohexyl]propanamide (PubChem CID 138608753) has the molecular formula C26H28ClFN2O and a molecular weight of 438.97 g/mol. Its IUPAC name is (2R)-N-[(1S)-1-(4-chlorophenyl)ethyl]-2-[4-(6-fluoroquinolin-4-yl)cyclohexyl]propanamide.

Molecular Properties

Compound Name(2R)-N-[(1S)-1-(4-chlorophenyl)ethyl]-2-[4-(6-fluoroquinolin-4-yl)cyclohexyl]propanamide
PubChem CID138608753
Molecular FormulaC26H28ClFN2O
Molecular Weight438.97 g/mol
Exact Mass438.19
IUPAC Name(2R)-N-[(1S)-1-(4-chlorophenyl)ethyl]-2-[4-(6-fluoroquinolin-4-yl)cyclohexyl]propanamide
SMILESC[C@H](NC(=O)[C@H](C)C1CCC(c2ccnc3ccc(F)cc23)CC1)c1ccc(Cl)cc1
InChIInChI=1S/C26H28ClFN2O/c1-16(26(31)30-17(2)19-7-9-21(27)10-8-19)18-3-5-20(6-4-18)23-13-14-29-25-12-11-22(28)15-24(23)25/h7-18,20H,3-6H2,1-2H3,(H,30,31)/t16-,17+,18?,20?/m1/s1
InChIKeyNQAADDAAHPVKLT-BUJABKPXSA-N
XLogP6.81
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.97
LogP ≤ 56.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (2R)-N-[(1S)-1-(4-chlorophenyl)ethyl]-2-[4-(6-fluoroquinolin-4-yl)cyclohexyl]propanamide?
The IUPAC name of (2R)-N-[(1S)-1-(4-chlorophenyl)ethyl]-2-[4-(6-fluoroquinolin-4-yl)cyclohexyl]propanamide (CID 138608753) is (2R)-N-[(1S)-1-(4-chlorophenyl)ethyl]-2-[4-(6-fluoroquinolin-4-yl)cyclohexyl]propanamide.
What is the SMILES notation for (2R)-N-[(1S)-1-(4-chlorophenyl)ethyl]-2-[4-(6-fluoroquinolin-4-yl)cyclohexyl]propanamide?
The canonical SMILES for (2R)-N-[(1S)-1-(4-chlorophenyl)ethyl]-2-[4-(6-fluoroquinolin-4-yl)cyclohexyl]propanamide is C[C@H](NC(=O)[C@H](C)C1CCC(c2ccnc3ccc(F)cc23)CC1)c1ccc(Cl)cc1.
What is the InChIKey of (2R)-N-[(1S)-1-(4-chlorophenyl)ethyl]-2-[4-(6-fluoroquinolin-4-yl)cyclohexyl]propanamide?
The InChIKey is NQAADDAAHPVKLT-BUJABKPXSA-N. The full InChI is InChI=1S/C26H28ClFN2O/c1-16(26(31)30-17(2)19-7-9-21(27)10-8-19)18-3-5-20(6-4-18)23-13-14-29-25-12-11-22(28)15-24(23)25/h7-18,20H,3-6H2,1-2H3,(H,30,31)/t16-,17+,18?,20?/m1/s1.
What are the key properties of (2R)-N-[(1S)-1-(4-chlorophenyl)ethyl]-2-[4-(6-fluoroquinolin-4-yl)cyclohexyl]propanamide?
(2R)-N-[(1S)-1-(4-chlorophenyl)ethyl]-2-[4-(6-fluoroquinolin-4-yl)cyclohexyl]propanamide has a molecular weight of 438.97 g/mol, XLogP of 6.81, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-[(1S)-1-(4-chlorophenyl)ethyl]-2-[4-(6-fluoroquinolin-4-yl)cyclohexyl]propanamide is sourced from PubChem (CID 138608753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).