N-[1-[(2R)-2-hydroxy-2-(6-methoxyquinolin-4-yl)ethyl]piperidin-4-yl]-4-[3-(trifluoromethyl)diazirin-3-yl]benzamide

C26H26F3N5O3 — CID 44535969

IUPACN-[1-[(2R)-2-hydroxy-2-(6-methoxyquinolin-4-yl)ethyl]piperidin-4-yl]-4-[3-(trifluoromethyl)diazirin-3-yl]benzamide
SMILESCOc1ccc2nccc([C@@H](O)CN3CCC(NC(=O)c4ccc(C5(C(F)(F)F)N=N5)cc4)CC3)c2c1
InChIInChI=1S/C26H26F3N5O3/c1-37-19-6-7-22-21(14-19)20(8-11-30-22)23(35)15-34-12-9-18(10-13-34)31-24(36)16-2-4-17(5-3-16)25(32-33-25)26(27,28)29/h2-8,11,14,18,23,35H,9-10,12-13,15H2,1H3,(H,31,36)/t23-/m0/s1
InChIKeySIOAHXJVHRHNDR-QHCPKHFHSA-N
MW513.52 g/mol
LogP4.35
Rot. Bonds7

About N-[1-[(2R)-2-hydroxy-2-(6-methoxyquinolin-4-yl)ethyl]piperidin-4-yl]-4-[3-(trifluoromethyl)diazirin-3-yl]benzamide

N-[1-[(2R)-2-hydroxy-2-(6-methoxyquinolin-4-yl)ethyl]piperidin-4-yl]-4-[3-(trifluoromethyl)diazirin-3-yl]benzamide (PubChem CID 44535969) has the molecular formula C26H26F3N5O3 and a molecular weight of 513.52 g/mol. Its IUPAC name is N-[1-[(2R)-2-hydroxy-2-(6-methoxyquinolin-4-yl)ethyl]piperidin-4-yl]-4-[3-(trifluoromethyl)diazirin-3-yl]benzamide.

Molecular Properties

Compound NameN-[1-[(2R)-2-hydroxy-2-(6-methoxyquinolin-4-yl)ethyl]piperidin-4-yl]-4-[3-(trifluoromethyl)diazirin-3-yl]benzamide
PubChem CID44535969
Molecular FormulaC26H26F3N5O3
Molecular Weight513.52 g/mol
Exact Mass513.20
IUPAC NameN-[1-[(2R)-2-hydroxy-2-(6-methoxyquinolin-4-yl)ethyl]piperidin-4-yl]-4-[3-(trifluoromethyl)diazirin-3-yl]benzamide
SMILESCOc1ccc2nccc([C@@H](O)CN3CCC(NC(=O)c4ccc(C5(C(F)(F)F)N=N5)cc4)CC3)c2c1
InChIInChI=1S/C26H26F3N5O3/c1-37-19-6-7-22-21(14-19)20(8-11-30-22)23(35)15-34-12-9-18(10-13-34)31-24(36)16-2-4-17(5-3-16)25(32-33-25)26(27,28)29/h2-8,11,14,18,23,35H,9-10,12-13,15H2,1H3,(H,31,36)/t23-/m0/s1
InChIKeySIOAHXJVHRHNDR-QHCPKHFHSA-N
XLogP4.35
TPSA99.41 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.52
LogP ≤ 54.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[1-[(2R)-2-hydroxy-2-(6-methoxyquinolin-4-yl)ethyl]piperidin-4-yl]-4-[3-(trifluoromethyl)diazirin-3-yl]benzamide?
The IUPAC name of N-[1-[(2R)-2-hydroxy-2-(6-methoxyquinolin-4-yl)ethyl]piperidin-4-yl]-4-[3-(trifluoromethyl)diazirin-3-yl]benzamide (CID 44535969) is N-[1-[(2R)-2-hydroxy-2-(6-methoxyquinolin-4-yl)ethyl]piperidin-4-yl]-4-[3-(trifluoromethyl)diazirin-3-yl]benzamide.
What is the SMILES notation for N-[1-[(2R)-2-hydroxy-2-(6-methoxyquinolin-4-yl)ethyl]piperidin-4-yl]-4-[3-(trifluoromethyl)diazirin-3-yl]benzamide?
The canonical SMILES for N-[1-[(2R)-2-hydroxy-2-(6-methoxyquinolin-4-yl)ethyl]piperidin-4-yl]-4-[3-(trifluoromethyl)diazirin-3-yl]benzamide is COc1ccc2nccc([C@@H](O)CN3CCC(NC(=O)c4ccc(C5(C(F)(F)F)N=N5)cc4)CC3)c2c1.
What is the InChIKey of N-[1-[(2R)-2-hydroxy-2-(6-methoxyquinolin-4-yl)ethyl]piperidin-4-yl]-4-[3-(trifluoromethyl)diazirin-3-yl]benzamide?
The InChIKey is SIOAHXJVHRHNDR-QHCPKHFHSA-N. The full InChI is InChI=1S/C26H26F3N5O3/c1-37-19-6-7-22-21(14-19)20(8-11-30-22)23(35)15-34-12-9-18(10-13-34)31-24(36)16-2-4-17(5-3-16)25(32-33-25)26(27,28)29/h2-8,11,14,18,23,35H,9-10,12-13,15H2,1H3,(H,31,36)/t23-/m0/s1.
What are the key properties of N-[1-[(2R)-2-hydroxy-2-(6-methoxyquinolin-4-yl)ethyl]piperidin-4-yl]-4-[3-(trifluoromethyl)diazirin-3-yl]benzamide?
N-[1-[(2R)-2-hydroxy-2-(6-methoxyquinolin-4-yl)ethyl]piperidin-4-yl]-4-[3-(trifluoromethyl)diazirin-3-yl]benzamide has a molecular weight of 513.52 g/mol, XLogP of 4.35, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[(2R)-2-hydroxy-2-(6-methoxyquinolin-4-yl)ethyl]piperidin-4-yl]-4-[3-(trifluoromethyl)diazirin-3-yl]benzamide is sourced from PubChem (CID 44535969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).