N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-chloro-N-[(4-phenyl-3-pyridinyl)methyl]benzamide

C28H19ClF6N2O — CID 73346391

IUPACN-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-chloro-N-[(4-phenyl-3-pyridinyl)methyl]benzamide
SMILESO=C(c1ccc(Cl)cc1)N(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)Cc1cnccc1-c1ccccc1
InChIInChI=1S/C28H19ClF6N2O/c29-24-8-6-20(7-9-24)26(38)37(17-21-15-36-11-10-25(21)19-4-2-1-3-5-19)16-18-12-22(27(30,31)32)14-23(13-18)28(33,34)35/h1-15H,16-17H2
InChIKeyDFSMRUIVPXSXDX-UHFFFAOYSA-N
MW548.91 g/mol
LogP8.28
Rot. Bonds6

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

N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-chloro-N-[(4-phenyl-3-pyridinyl)methyl]benzamide (PubChem CID 73346391) has the molecular formula C28H19ClF6N2O and a molecular weight of 548.91 g/mol. Its IUPAC name is N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-chloro-N-[(4-phenyl-3-pyridinyl)methyl]benzamide.

Molecular Properties

Compound NameN-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-chloro-N-[(4-phenyl-3-pyridinyl)methyl]benzamide
PubChem CID73346391
Molecular FormulaC28H19ClF6N2O
Molecular Weight548.91 g/mol
Exact Mass548.11
IUPAC NameN-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-chloro-N-[(4-phenyl-3-pyridinyl)methyl]benzamide
SMILESO=C(c1ccc(Cl)cc1)N(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)Cc1cnccc1-c1ccccc1
InChIInChI=1S/C28H19ClF6N2O/c29-24-8-6-20(7-9-24)26(38)37(17-21-15-36-11-10-25(21)19-4-2-1-3-5-19)16-18-12-22(27(30,31)32)14-23(13-18)28(33,34)35/h1-15H,16-17H2
InChIKeyDFSMRUIVPXSXDX-UHFFFAOYSA-N
XLogP8.28
TPSA33.20 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.91
LogP ≤ 58.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-chloro-N-[(4-phenyl-3-pyridinyl)methyl]benzamide?
The IUPAC name of N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-chloro-N-[(4-phenyl-3-pyridinyl)methyl]benzamide (CID 73346391) is N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-chloro-N-[(4-phenyl-3-pyridinyl)methyl]benzamide.
What is the SMILES notation for N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-chloro-N-[(4-phenyl-3-pyridinyl)methyl]benzamide?
The canonical SMILES for N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-chloro-N-[(4-phenyl-3-pyridinyl)methyl]benzamide is O=C(c1ccc(Cl)cc1)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]-4-chloro-N-[(4-phenyl-3-pyridinyl)methyl]benzamide?
The InChIKey is DFSMRUIVPXSXDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H19ClF6N2O/c29-24-8-6-20(7-9-24)26(38)37(17-21-15-36-11-10-25(21)19-4-2-1-3-5-19)16-18-12-22(27(30,31)32)14-23(13-18)28(33,34)35/h1-15H,16-17H2.
What are the key properties of N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-chloro-N-[(4-phenyl-3-pyridinyl)methyl]benzamide?
N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-chloro-N-[(4-phenyl-3-pyridinyl)methyl]benzamide has a molecular weight of 548.91 g/mol, XLogP of 8.28, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-chloro-N-[(4-phenyl-3-pyridinyl)methyl]benzamide is sourced from PubChem (CID 73346391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).