(E)-3-[4-chloro-3-(trifluoromethyl)phenyl]-N-[1-[(2R)-2-hydroxy-2-(6-methoxyquinolin-4-yl)ethyl]piperidin-4-yl]prop-2-enamide

C27H27ClF3N3O3 — CID 44535659

IUPAC(E)-3-[4-chloro-3-(trifluoromethyl)phenyl]-N-[1-[(2R)-2-hydroxy-2-(6-methoxyquinolin-4-yl)ethyl]piperidin-4-yl]prop-2-enamide
SMILESCOc1ccc2nccc([C@@H](O)CN3CCC(NC(=O)/C=C/c4ccc(Cl)c(C(F)(F)F)c4)CC3)c2c1
InChIInChI=1S/C27H27ClF3N3O3/c1-37-19-4-6-24-21(15-19)20(8-11-32-24)25(35)16-34-12-9-18(10-13-34)33-26(36)7-3-17-2-5-23(28)22(14-17)27(29,30)31/h2-8,11,14-15,18,25,35H,9-10,12-13,16H2,1H3,(H,33,36)/b7-3+/t25-/m0/s1
InChIKeyAKYKHLKBDYLYDZ-UDFXQGOISA-N
MW533.98 g/mol
LogP5.24
Rot. Bonds7

About (E)-3-[4-chloro-3-(trifluoromethyl)phenyl]-N-[1-[(2R)-2-hydroxy-2-(6-methoxyquinolin-4-yl)ethyl]piperidin-4-yl]prop-2-enamide

(E)-3-[4-chloro-3-(trifluoromethyl)phenyl]-N-[1-[(2R)-2-hydroxy-2-(6-methoxyquinolin-4-yl)ethyl]piperidin-4-yl]prop-2-enamide (PubChem CID 44535659) has the molecular formula C27H27ClF3N3O3 and a molecular weight of 533.98 g/mol. Its IUPAC name is (E)-3-[4-chloro-3-(trifluoromethyl)phenyl]-N-[1-[(2R)-2-hydroxy-2-(6-methoxyquinolin-4-yl)ethyl]piperidin-4-yl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-[4-chloro-3-(trifluoromethyl)phenyl]-N-[1-[(2R)-2-hydroxy-2-(6-methoxyquinolin-4-yl)ethyl]piperidin-4-yl]prop-2-enamide
PubChem CID44535659
Molecular FormulaC27H27ClF3N3O3
Molecular Weight533.98 g/mol
Exact Mass533.17
IUPAC Name(E)-3-[4-chloro-3-(trifluoromethyl)phenyl]-N-[1-[(2R)-2-hydroxy-2-(6-methoxyquinolin-4-yl)ethyl]piperidin-4-yl]prop-2-enamide
SMILESCOc1ccc2nccc([C@@H](O)CN3CCC(NC(=O)/C=C/c4ccc(Cl)c(C(F)(F)F)c4)CC3)c2c1
InChIInChI=1S/C27H27ClF3N3O3/c1-37-19-4-6-24-21(15-19)20(8-11-32-24)25(35)16-34-12-9-18(10-13-34)33-26(36)7-3-17-2-5-23(28)22(14-17)27(29,30)31/h2-8,11,14-15,18,25,35H,9-10,12-13,16H2,1H3,(H,33,36)/b7-3+/t25-/m0/s1
InChIKeyAKYKHLKBDYLYDZ-UDFXQGOISA-N
XLogP5.24
TPSA74.69 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.98
LogP ≤ 55.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-chloro-3-(trifluoromethyl)phenyl]-N-[1-[(2R)-2-hydroxy-2-(6-methoxyquinolin-4-yl)ethyl]piperidin-4-yl]prop-2-enamide?
The IUPAC name of (E)-3-[4-chloro-3-(trifluoromethyl)phenyl]-N-[1-[(2R)-2-hydroxy-2-(6-methoxyquinolin-4-yl)ethyl]piperidin-4-yl]prop-2-enamide (CID 44535659) is (E)-3-[4-chloro-3-(trifluoromethyl)phenyl]-N-[1-[(2R)-2-hydroxy-2-(6-methoxyquinolin-4-yl)ethyl]piperidin-4-yl]prop-2-enamide.
What is the SMILES notation for (E)-3-[4-chloro-3-(trifluoromethyl)phenyl]-N-[1-[(2R)-2-hydroxy-2-(6-methoxyquinolin-4-yl)ethyl]piperidin-4-yl]prop-2-enamide?
The canonical SMILES for (E)-3-[4-chloro-3-(trifluoromethyl)phenyl]-N-[1-[(2R)-2-hydroxy-2-(6-methoxyquinolin-4-yl)ethyl]piperidin-4-yl]prop-2-enamide is COc1ccc2nccc([C@@H](O)CN3CCC(NC(=O)/C=C/c4ccc(Cl)c(C(F)(F)F)c4)CC3)c2c1.
What is the InChIKey of (E)-3-[4-chloro-3-(trifluoromethyl)phenyl]-N-[1-[(2R)-2-hydroxy-2-(6-methoxyquinolin-4-yl)ethyl]piperidin-4-yl]prop-2-enamide?
The InChIKey is AKYKHLKBDYLYDZ-UDFXQGOISA-N. The full InChI is InChI=1S/C27H27ClF3N3O3/c1-37-19-4-6-24-21(15-19)20(8-11-32-24)25(35)16-34-12-9-18(10-13-34)33-26(36)7-3-17-2-5-23(28)22(14-17)27(29,30)31/h2-8,11,14-15,18,25,35H,9-10,12-13,16H2,1H3,(H,33,36)/b7-3+/t25-/m0/s1.
What are the key properties of (E)-3-[4-chloro-3-(trifluoromethyl)phenyl]-N-[1-[(2R)-2-hydroxy-2-(6-methoxyquinolin-4-yl)ethyl]piperidin-4-yl]prop-2-enamide?
(E)-3-[4-chloro-3-(trifluoromethyl)phenyl]-N-[1-[(2R)-2-hydroxy-2-(6-methoxyquinolin-4-yl)ethyl]piperidin-4-yl]prop-2-enamide has a molecular weight of 533.98 g/mol, XLogP of 5.24, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-chloro-3-(trifluoromethyl)phenyl]-N-[1-[(2R)-2-hydroxy-2-(6-methoxyquinolin-4-yl)ethyl]piperidin-4-yl]prop-2-enamide is sourced from PubChem (CID 44535659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).