3-methyl-4-(3-methyl-2-pyridinyl)-N-[[5-methyl-6-[2-(trifluoromethyl)-4-pyridinyl]-3-pyridinyl]methyl]benzamide

C27H23F3N4O — CID 56598492

IUPAC3-methyl-4-(3-methyl-2-pyridinyl)-N-[[5-methyl-6-[2-(trifluoromethyl)-4-pyridinyl]-3-pyridinyl]methyl]benzamide
SMILESCc1cc(C(=O)NCc2cnc(-c3ccnc(C(F)(F)F)c3)c(C)c2)ccc1-c1ncccc1C
InChIInChI=1S/C27H23F3N4O/c1-16-5-4-9-32-25(16)22-7-6-21(12-17(22)2)26(35)34-15-19-11-18(3)24(33-14-19)20-8-10-31-23(13-20)27(28,29)30/h4-14H,15H2,1-3H3,(H,34,35)
InChIKeySCLVSTNWFZFKLH-UHFFFAOYSA-N
MW476.50 g/mol
LogP6.08
Rot. Bonds5

About 3-methyl-4-(3-methyl-2-pyridinyl)-N-[[5-methyl-6-[2-(trifluoromethyl)-4-pyridinyl]-3-pyridinyl]methyl]benzamide

3-methyl-4-(3-methyl-2-pyridinyl)-N-[[5-methyl-6-[2-(trifluoromethyl)-4-pyridinyl]-3-pyridinyl]methyl]benzamide (PubChem CID 56598492) has the molecular formula C27H23F3N4O and a molecular weight of 476.50 g/mol. Its IUPAC name is 3-methyl-4-(3-methyl-2-pyridinyl)-N-[[5-methyl-6-[2-(trifluoromethyl)-4-pyridinyl]-3-pyridinyl]methyl]benzamide.

Molecular Properties

Compound Name3-methyl-4-(3-methyl-2-pyridinyl)-N-[[5-methyl-6-[2-(trifluoromethyl)-4-pyridinyl]-3-pyridinyl]methyl]benzamide
PubChem CID56598492
Molecular FormulaC27H23F3N4O
Molecular Weight476.50 g/mol
Exact Mass476.18
IUPAC Name3-methyl-4-(3-methyl-2-pyridinyl)-N-[[5-methyl-6-[2-(trifluoromethyl)-4-pyridinyl]-3-pyridinyl]methyl]benzamide
SMILESCc1cc(C(=O)NCc2cnc(-c3ccnc(C(F)(F)F)c3)c(C)c2)ccc1-c1ncccc1C
InChIInChI=1S/C27H23F3N4O/c1-16-5-4-9-32-25(16)22-7-6-21(12-17(22)2)26(35)34-15-19-11-18(3)24(33-14-19)20-8-10-31-23(13-20)27(28,29)30/h4-14H,15H2,1-3H3,(H,34,35)
InChIKeySCLVSTNWFZFKLH-UHFFFAOYSA-N
XLogP6.08
TPSA67.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.50
LogP ≤ 56.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-(3-methyl-2-pyridinyl)-N-[[5-methyl-6-[2-(trifluoromethyl)-4-pyridinyl]-3-pyridinyl]methyl]benzamide?
The IUPAC name of 3-methyl-4-(3-methyl-2-pyridinyl)-N-[[5-methyl-6-[2-(trifluoromethyl)-4-pyridinyl]-3-pyridinyl]methyl]benzamide (CID 56598492) is 3-methyl-4-(3-methyl-2-pyridinyl)-N-[[5-methyl-6-[2-(trifluoromethyl)-4-pyridinyl]-3-pyridinyl]methyl]benzamide.
What is the SMILES notation for 3-methyl-4-(3-methyl-2-pyridinyl)-N-[[5-methyl-6-[2-(trifluoromethyl)-4-pyridinyl]-3-pyridinyl]methyl]benzamide?
The canonical SMILES for 3-methyl-4-(3-methyl-2-pyridinyl)-N-[[5-methyl-6-[2-(trifluoromethyl)-4-pyridinyl]-3-pyridinyl]methyl]benzamide is Cc1cc(C(=O)NCc2cnc(-c3ccnc(C(F)(F)F)c3)c(C)c2)ccc1-c1ncccc1C.
What is the InChIKey of 3-methyl-4-(3-methyl-2-pyridinyl)-N-[[5-methyl-6-[2-(trifluoromethyl)-4-pyridinyl]-3-pyridinyl]methyl]benzamide?
The InChIKey is SCLVSTNWFZFKLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23F3N4O/c1-16-5-4-9-32-25(16)22-7-6-21(12-17(22)2)26(35)34-15-19-11-18(3)24(33-14-19)20-8-10-31-23(13-20)27(28,29)30/h4-14H,15H2,1-3H3,(H,34,35).
What are the key properties of 3-methyl-4-(3-methyl-2-pyridinyl)-N-[[5-methyl-6-[2-(trifluoromethyl)-4-pyridinyl]-3-pyridinyl]methyl]benzamide?
3-methyl-4-(3-methyl-2-pyridinyl)-N-[[5-methyl-6-[2-(trifluoromethyl)-4-pyridinyl]-3-pyridinyl]methyl]benzamide has a molecular weight of 476.50 g/mol, XLogP of 6.08, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-(3-methyl-2-pyridinyl)-N-[[5-methyl-6-[2-(trifluoromethyl)-4-pyridinyl]-3-pyridinyl]methyl]benzamide is sourced from PubChem (CID 56598492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).