N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-(hydroxymethyl)-4-phenylquinoline-3-carboxamide

C26H18F6N2O2 — CID 10458783

IUPACN-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-(hydroxymethyl)-4-phenylquinoline-3-carboxamide
SMILESO=C(NCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1c(CO)nc2ccccc2c1-c1ccccc1
InChIInChI=1S/C26H18F6N2O2/c27-25(28,29)17-10-15(11-18(12-17)26(30,31)32)13-33-24(36)23-21(14-35)34-20-9-5-4-8-19(20)22(23)16-6-2-1-3-7-16/h1-12,35H,13-14H2,(H,33,36)
InChIKeyYEJPDQREQRKUNO-UHFFFAOYSA-N
MW504.43 g/mol
LogP6.36
Rot. Bonds5

About N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-(hydroxymethyl)-4-phenylquinoline-3-carboxamide

N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-(hydroxymethyl)-4-phenylquinoline-3-carboxamide (PubChem CID 10458783) has the molecular formula C26H18F6N2O2 and a molecular weight of 504.43 g/mol. Its IUPAC name is N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-(hydroxymethyl)-4-phenylquinoline-3-carboxamide.

Molecular Properties

Compound NameN-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-(hydroxymethyl)-4-phenylquinoline-3-carboxamide
PubChem CID10458783
Molecular FormulaC26H18F6N2O2
Molecular Weight504.43 g/mol
Exact Mass504.13
IUPAC NameN-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-(hydroxymethyl)-4-phenylquinoline-3-carboxamide
SMILESO=C(NCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1c(CO)nc2ccccc2c1-c1ccccc1
InChIInChI=1S/C26H18F6N2O2/c27-25(28,29)17-10-15(11-18(12-17)26(30,31)32)13-33-24(36)23-21(14-35)34-20-9-5-4-8-19(20)22(23)16-6-2-1-3-7-16/h1-12,35H,13-14H2,(H,33,36)
InChIKeyYEJPDQREQRKUNO-UHFFFAOYSA-N
XLogP6.36
TPSA62.22 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.43
LogP ≤ 56.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-(hydroxymethyl)-4-phenylquinoline-3-carboxamide?
The IUPAC name of N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-(hydroxymethyl)-4-phenylquinoline-3-carboxamide (CID 10458783) is N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-(hydroxymethyl)-4-phenylquinoline-3-carboxamide.
What is the SMILES notation for N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-(hydroxymethyl)-4-phenylquinoline-3-carboxamide?
The canonical SMILES for N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-(hydroxymethyl)-4-phenylquinoline-3-carboxamide is O=C(NCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1c(CO)nc2ccccc2c1-c1ccccc1.
What is the InChIKey of N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-(hydroxymethyl)-4-phenylquinoline-3-carboxamide?
The InChIKey is YEJPDQREQRKUNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H18F6N2O2/c27-25(28,29)17-10-15(11-18(12-17)26(30,31)32)13-33-24(36)23-21(14-35)34-20-9-5-4-8-19(20)22(23)16-6-2-1-3-7-16/h1-12,35H,13-14H2,(H,33,36).
What are the key properties of N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-(hydroxymethyl)-4-phenylquinoline-3-carboxamide?
N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-(hydroxymethyl)-4-phenylquinoline-3-carboxamide has a molecular weight of 504.43 g/mol, XLogP of 6.36, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-(hydroxymethyl)-4-phenylquinoline-3-carboxamide is sourced from PubChem (CID 10458783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).