N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[(4-phenyl-3-pyridinyl)methyl]pyridine-4-carboxamide

C27H19F6N3O — CID 73353942

IUPACN-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[(4-phenyl-3-pyridinyl)methyl]pyridine-4-carboxamide
SMILESO=C(c1ccncc1)N(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)Cc1cnccc1-c1ccccc1
InChIInChI=1S/C27H19F6N3O/c28-26(29,30)22-12-18(13-23(14-22)27(31,32)33)16-36(25(37)20-6-9-34-10-7-20)17-21-15-35-11-8-24(21)19-4-2-1-3-5-19/h1-15H,16-17H2
InChIKeyVOIREOMQJWKSPI-UHFFFAOYSA-N
MW515.46 g/mol
LogP7.02
Rot. Bonds6

About N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[(4-phenyl-3-pyridinyl)methyl]pyridine-4-carboxamide

N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[(4-phenyl-3-pyridinyl)methyl]pyridine-4-carboxamide (PubChem CID 73353942) has the molecular formula C27H19F6N3O and a molecular weight of 515.46 g/mol. Its IUPAC name is N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[(4-phenyl-3-pyridinyl)methyl]pyridine-4-carboxamide.

Molecular Properties

Compound NameN-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[(4-phenyl-3-pyridinyl)methyl]pyridine-4-carboxamide
PubChem CID73353942
Molecular FormulaC27H19F6N3O
Molecular Weight515.46 g/mol
Exact Mass515.14
IUPAC NameN-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[(4-phenyl-3-pyridinyl)methyl]pyridine-4-carboxamide
SMILESO=C(c1ccncc1)N(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)Cc1cnccc1-c1ccccc1
InChIInChI=1S/C27H19F6N3O/c28-26(29,30)22-12-18(13-23(14-22)27(31,32)33)16-36(25(37)20-6-9-34-10-7-20)17-21-15-35-11-8-24(21)19-4-2-1-3-5-19/h1-15H,16-17H2
InChIKeyVOIREOMQJWKSPI-UHFFFAOYSA-N
XLogP7.02
TPSA46.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.46
LogP ≤ 57.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[(4-phenyl-3-pyridinyl)methyl]pyridine-4-carboxamide?
The IUPAC name of N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[(4-phenyl-3-pyridinyl)methyl]pyridine-4-carboxamide (CID 73353942) is N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[(4-phenyl-3-pyridinyl)methyl]pyridine-4-carboxamide.
What is the SMILES notation for N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[(4-phenyl-3-pyridinyl)methyl]pyridine-4-carboxamide?
The canonical SMILES for N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[(4-phenyl-3-pyridinyl)methyl]pyridine-4-carboxamide is O=C(c1ccncc1)N(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)Cc1cnccc1-c1ccccc1.
What is the InChIKey of N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[(4-phenyl-3-pyridinyl)methyl]pyridine-4-carboxamide?
The InChIKey is VOIREOMQJWKSPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H19F6N3O/c28-26(29,30)22-12-18(13-23(14-22)27(31,32)33)16-36(25(37)20-6-9-34-10-7-20)17-21-15-35-11-8-24(21)19-4-2-1-3-5-19/h1-15H,16-17H2.
What are the key properties of N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[(4-phenyl-3-pyridinyl)methyl]pyridine-4-carboxamide?
N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[(4-phenyl-3-pyridinyl)methyl]pyridine-4-carboxamide has a molecular weight of 515.46 g/mol, XLogP of 7.02, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[(4-phenyl-3-pyridinyl)methyl]pyridine-4-carboxamide is sourced from PubChem (CID 73353942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).