N-(6-heptan-4-yloxy-3-pyridinyl)-2-methyl-3-[4-(trifluoromethoxy)phenyl]benzamide

C27H29F3N2O3 — CID 71044280

IUPACN-(6-heptan-4-yloxy-3-pyridinyl)-2-methyl-3-[4-(trifluoromethoxy)phenyl]benzamide
SMILESCCCC(CCC)Oc1ccc(NC(=O)c2cccc(-c3ccc(OC(F)(F)F)cc3)c2C)cn1
InChIInChI=1S/C27H29F3N2O3/c1-4-7-21(8-5-2)34-25-16-13-20(17-31-25)32-26(33)24-10-6-9-23(18(24)3)19-11-14-22(15-12-19)35-27(28,29)30/h6,9-17,21H,4-5,7-8H2,1-3H3,(H,32,33)
InChIKeyGJNFJNMYEGFIEC-UHFFFAOYSA-N
MW486.53 g/mol
LogP7.56
Rot. Bonds10

About N-(6-heptan-4-yloxy-3-pyridinyl)-2-methyl-3-[4-(trifluoromethoxy)phenyl]benzamide

N-(6-heptan-4-yloxy-3-pyridinyl)-2-methyl-3-[4-(trifluoromethoxy)phenyl]benzamide (PubChem CID 71044280) has the molecular formula C27H29F3N2O3 and a molecular weight of 486.53 g/mol. Its IUPAC name is N-(6-heptan-4-yloxy-3-pyridinyl)-2-methyl-3-[4-(trifluoromethoxy)phenyl]benzamide.

Molecular Properties

Compound NameN-(6-heptan-4-yloxy-3-pyridinyl)-2-methyl-3-[4-(trifluoromethoxy)phenyl]benzamide
PubChem CID71044280
Molecular FormulaC27H29F3N2O3
Molecular Weight486.53 g/mol
Exact Mass486.21
IUPAC NameN-(6-heptan-4-yloxy-3-pyridinyl)-2-methyl-3-[4-(trifluoromethoxy)phenyl]benzamide
SMILESCCCC(CCC)Oc1ccc(NC(=O)c2cccc(-c3ccc(OC(F)(F)F)cc3)c2C)cn1
InChIInChI=1S/C27H29F3N2O3/c1-4-7-21(8-5-2)34-25-16-13-20(17-31-25)32-26(33)24-10-6-9-23(18(24)3)19-11-14-22(15-12-19)35-27(28,29)30/h6,9-17,21H,4-5,7-8H2,1-3H3,(H,32,33)
InChIKeyGJNFJNMYEGFIEC-UHFFFAOYSA-N
XLogP7.56
TPSA60.45 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.53
LogP ≤ 57.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(6-heptan-4-yloxy-3-pyridinyl)-2-methyl-3-[4-(trifluoromethoxy)phenyl]benzamide?
The IUPAC name of N-(6-heptan-4-yloxy-3-pyridinyl)-2-methyl-3-[4-(trifluoromethoxy)phenyl]benzamide (CID 71044280) is N-(6-heptan-4-yloxy-3-pyridinyl)-2-methyl-3-[4-(trifluoromethoxy)phenyl]benzamide.
What is the SMILES notation for N-(6-heptan-4-yloxy-3-pyridinyl)-2-methyl-3-[4-(trifluoromethoxy)phenyl]benzamide?
The canonical SMILES for N-(6-heptan-4-yloxy-3-pyridinyl)-2-methyl-3-[4-(trifluoromethoxy)phenyl]benzamide is CCCC(CCC)Oc1ccc(NC(=O)c2cccc(-c3ccc(OC(F)(F)F)cc3)c2C)cn1.
What is the InChIKey of N-(6-heptan-4-yloxy-3-pyridinyl)-2-methyl-3-[4-(trifluoromethoxy)phenyl]benzamide?
The InChIKey is GJNFJNMYEGFIEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29F3N2O3/c1-4-7-21(8-5-2)34-25-16-13-20(17-31-25)32-26(33)24-10-6-9-23(18(24)3)19-11-14-22(15-12-19)35-27(28,29)30/h6,9-17,21H,4-5,7-8H2,1-3H3,(H,32,33).
What are the key properties of N-(6-heptan-4-yloxy-3-pyridinyl)-2-methyl-3-[4-(trifluoromethoxy)phenyl]benzamide?
N-(6-heptan-4-yloxy-3-pyridinyl)-2-methyl-3-[4-(trifluoromethoxy)phenyl]benzamide has a molecular weight of 486.53 g/mol, XLogP of 7.56, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-heptan-4-yloxy-3-pyridinyl)-2-methyl-3-[4-(trifluoromethoxy)phenyl]benzamide is sourced from PubChem (CID 71044280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).