4-cyano-N-ethyl-N-[3-[2-[2-ethyl-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-6-methylphenyl]acetyl]-2-methoxyphenyl]benzamide

C31H27F7N2O3 — CID 161195509

IUPAC4-cyano-N-ethyl-N-[3-[2-[2-ethyl-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-6-methylphenyl]acetyl]-2-methoxyphenyl]benzamide
SMILESCCc1cc(C(F)(C(F)(F)F)C(F)(F)F)cc(C)c1CC(=O)c1cccc(N(CC)C(=O)c2ccc(C#N)cc2)c1OC
InChIInChI=1S/C31H27F7N2O3/c1-5-20-15-22(29(32,30(33,34)35)31(36,37)38)14-18(3)24(20)16-26(41)23-8-7-9-25(27(23)43-4)40(6-2)28(42)21-12-10-19(17-39)11-13-21/h7-15H,5-6,16H2,1-4H3
InChIKeyUUHCODGCOOXKQV-UHFFFAOYSA-N
MW608.55 g/mol
LogP7.82
Rot. Bonds9

About 4-cyano-N-ethyl-N-[3-[2-[2-ethyl-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-6-methylphenyl]acetyl]-2-methoxyphenyl]benzamide

4-cyano-N-ethyl-N-[3-[2-[2-ethyl-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-6-methylphenyl]acetyl]-2-methoxyphenyl]benzamide (PubChem CID 161195509) has the molecular formula C31H27F7N2O3 and a molecular weight of 608.55 g/mol. Its IUPAC name is 4-cyano-N-ethyl-N-[3-[2-[2-ethyl-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-6-methylphenyl]acetyl]-2-methoxyphenyl]benzamide.

Molecular Properties

Compound Name4-cyano-N-ethyl-N-[3-[2-[2-ethyl-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-6-methylphenyl]acetyl]-2-methoxyphenyl]benzamide
PubChem CID161195509
Molecular FormulaC31H27F7N2O3
Molecular Weight608.55 g/mol
Exact Mass608.19
IUPAC Name4-cyano-N-ethyl-N-[3-[2-[2-ethyl-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-6-methylphenyl]acetyl]-2-methoxyphenyl]benzamide
SMILESCCc1cc(C(F)(C(F)(F)F)C(F)(F)F)cc(C)c1CC(=O)c1cccc(N(CC)C(=O)c2ccc(C#N)cc2)c1OC
InChIInChI=1S/C31H27F7N2O3/c1-5-20-15-22(29(32,30(33,34)35)31(36,37)38)14-18(3)24(20)16-26(41)23-8-7-9-25(27(23)43-4)40(6-2)28(42)21-12-10-19(17-39)11-13-21/h7-15H,5-6,16H2,1-4H3
InChIKeyUUHCODGCOOXKQV-UHFFFAOYSA-N
XLogP7.82
TPSA70.40 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500608.55
LogP ≤ 57.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-cyano-N-ethyl-N-[3-[2-[2-ethyl-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-6-methylphenyl]acetyl]-2-methoxyphenyl]benzamide?
The IUPAC name of 4-cyano-N-ethyl-N-[3-[2-[2-ethyl-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-6-methylphenyl]acetyl]-2-methoxyphenyl]benzamide (CID 161195509) is 4-cyano-N-ethyl-N-[3-[2-[2-ethyl-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-6-methylphenyl]acetyl]-2-methoxyphenyl]benzamide.
What is the SMILES notation for 4-cyano-N-ethyl-N-[3-[2-[2-ethyl-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-6-methylphenyl]acetyl]-2-methoxyphenyl]benzamide?
The canonical SMILES for 4-cyano-N-ethyl-N-[3-[2-[2-ethyl-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-6-methylphenyl]acetyl]-2-methoxyphenyl]benzamide is CCc1cc(C(F)(C(F)(F)F)C(F)(F)F)cc(C)c1CC(=O)c1cccc(N(CC)C(=O)c2ccc(C#N)cc2)c1OC.
What is the InChIKey of 4-cyano-N-ethyl-N-[3-[2-[2-ethyl-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-6-methylphenyl]acetyl]-2-methoxyphenyl]benzamide?
The InChIKey is UUHCODGCOOXKQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H27F7N2O3/c1-5-20-15-22(29(32,30(33,34)35)31(36,37)38)14-18(3)24(20)16-26(41)23-8-7-9-25(27(23)43-4)40(6-2)28(42)21-12-10-19(17-39)11-13-21/h7-15H,5-6,16H2,1-4H3.
What are the key properties of 4-cyano-N-ethyl-N-[3-[2-[2-ethyl-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-6-methylphenyl]acetyl]-2-methoxyphenyl]benzamide?
4-cyano-N-ethyl-N-[3-[2-[2-ethyl-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-6-methylphenyl]acetyl]-2-methoxyphenyl]benzamide has a molecular weight of 608.55 g/mol, XLogP of 7.82, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyano-N-ethyl-N-[3-[2-[2-ethyl-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-6-methylphenyl]acetyl]-2-methoxyphenyl]benzamide is sourced from PubChem (CID 161195509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).