N-[[2-(3-chloro-4-fluorophenyl)-6-(trifluoromethyl)-3-pyridinyl]methyl]-N'-[[2-(3-chlorophenyl)-6-(trifluoromethyl)-3-pyridinyl]methyl]-2,3-dipyridin-2-ylbutanediamide

C40H27Cl2F7N6O2 — CID 89397375

IUPACN-[[2-(3-chloro-4-fluorophenyl)-6-(trifluoromethyl)-3-pyridinyl]methyl]-N'-[[2-(3-chlorophenyl)-6-(trifluoromethyl)-3-pyridinyl]methyl]-2,3-dipyridin-2-ylbutanediamide
SMILESO=C(NCc1ccc(C(F)(F)F)nc1-c1cccc(Cl)c1)C(c1ccccn1)C(C(=O)NCc1ccc(C(F)(F)F)nc1-c1ccc(F)c(Cl)c1)c1ccccn1
InChIInChI=1S/C40H27Cl2F7N6O2/c41-26-7-5-6-22(18-26)35-24(11-14-31(54-35)39(44,45)46)20-52-37(56)33(29-8-1-3-16-50-29)34(30-9-2-4-17-51-30)38(57)53-21-25-12-15-32(40(47,48)49)55-36(25)23-10-13-28(43)27(42)19-23/h1-19,33-34H,20-21H2,(H,52,56)(H,53,57)
InChIKeyVBMMRBGXAGYFBQ-UHFFFAOYSA-N
MW827.59 g/mol
LogP9.58
Rot. Bonds11

About N-[[2-(3-chloro-4-fluorophenyl)-6-(trifluoromethyl)-3-pyridinyl]methyl]-N'-[[2-(3-chlorophenyl)-6-(trifluoromethyl)-3-pyridinyl]methyl]-2,3-dipyridin-2-ylbutanediamide

N-[[2-(3-chloro-4-fluorophenyl)-6-(trifluoromethyl)-3-pyridinyl]methyl]-N'-[[2-(3-chlorophenyl)-6-(trifluoromethyl)-3-pyridinyl]methyl]-2,3-dipyridin-2-ylbutanediamide (PubChem CID 89397375) has the molecular formula C40H27Cl2F7N6O2 and a molecular weight of 827.59 g/mol. Its IUPAC name is N-[[2-(3-chloro-4-fluorophenyl)-6-(trifluoromethyl)-3-pyridinyl]methyl]-N'-[[2-(3-chlorophenyl)-6-(trifluoromethyl)-3-pyridinyl]methyl]-2,3-dipyridin-2-ylbutanediamide.

Molecular Properties

Compound NameN-[[2-(3-chloro-4-fluorophenyl)-6-(trifluoromethyl)-3-pyridinyl]methyl]-N'-[[2-(3-chlorophenyl)-6-(trifluoromethyl)-3-pyridinyl]methyl]-2,3-dipyridin-2-ylbutanediamide
PubChem CID89397375
Molecular FormulaC40H27Cl2F7N6O2
Molecular Weight827.59 g/mol
Exact Mass826.15
IUPAC NameN-[[2-(3-chloro-4-fluorophenyl)-6-(trifluoromethyl)-3-pyridinyl]methyl]-N'-[[2-(3-chlorophenyl)-6-(trifluoromethyl)-3-pyridinyl]methyl]-2,3-dipyridin-2-ylbutanediamide
SMILESO=C(NCc1ccc(C(F)(F)F)nc1-c1cccc(Cl)c1)C(c1ccccn1)C(C(=O)NCc1ccc(C(F)(F)F)nc1-c1ccc(F)c(Cl)c1)c1ccccn1
InChIInChI=1S/C40H27Cl2F7N6O2/c41-26-7-5-6-22(18-26)35-24(11-14-31(54-35)39(44,45)46)20-52-37(56)33(29-8-1-3-16-50-29)34(30-9-2-4-17-51-30)38(57)53-21-25-12-15-32(40(47,48)49)55-36(25)23-10-13-28(43)27(42)19-23/h1-19,33-34H,20-21H2,(H,52,56)(H,53,57)
InChIKeyVBMMRBGXAGYFBQ-UHFFFAOYSA-N
XLogP9.58
TPSA109.76 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500827.59
LogP ≤ 59.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[[2-(3-chloro-4-fluorophenyl)-6-(trifluoromethyl)-3-pyridinyl]methyl]-N'-[[2-(3-chlorophenyl)-6-(trifluoromethyl)-3-pyridinyl]methyl]-2,3-dipyridin-2-ylbutanediamide?
The IUPAC name of N-[[2-(3-chloro-4-fluorophenyl)-6-(trifluoromethyl)-3-pyridinyl]methyl]-N'-[[2-(3-chlorophenyl)-6-(trifluoromethyl)-3-pyridinyl]methyl]-2,3-dipyridin-2-ylbutanediamide (CID 89397375) is N-[[2-(3-chloro-4-fluorophenyl)-6-(trifluoromethyl)-3-pyridinyl]methyl]-N'-[[2-(3-chlorophenyl)-6-(trifluoromethyl)-3-pyridinyl]methyl]-2,3-dipyridin-2-ylbutanediamide.
What is the SMILES notation for N-[[2-(3-chloro-4-fluorophenyl)-6-(trifluoromethyl)-3-pyridinyl]methyl]-N'-[[2-(3-chlorophenyl)-6-(trifluoromethyl)-3-pyridinyl]methyl]-2,3-dipyridin-2-ylbutanediamide?
The canonical SMILES for N-[[2-(3-chloro-4-fluorophenyl)-6-(trifluoromethyl)-3-pyridinyl]methyl]-N'-[[2-(3-chlorophenyl)-6-(trifluoromethyl)-3-pyridinyl]methyl]-2,3-dipyridin-2-ylbutanediamide is O=C(NCc1ccc(C(F)(F)F)nc1-c1cccc(Cl)c1)C(c1ccccn1)C(C(=O)NCc1ccc(C(F)(F)F)nc1-c1ccc(F)c(Cl)c1)c1ccccn1.
What is the InChIKey of N-[[2-(3-chloro-4-fluorophenyl)-6-(trifluoromethyl)-3-pyridinyl]methyl]-N'-[[2-(3-chlorophenyl)-6-(trifluoromethyl)-3-pyridinyl]methyl]-2,3-dipyridin-2-ylbutanediamide?
The InChIKey is VBMMRBGXAGYFBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H27Cl2F7N6O2/c41-26-7-5-6-22(18-26)35-24(11-14-31(54-35)39(44,45)46)20-52-37(56)33(29-8-1-3-16-50-29)34(30-9-2-4-17-51-30)38(57)53-21-25-12-15-32(40(47,48)49)55-36(25)23-10-13-28(43)27(42)19-23/h1-19,33-34H,20-21H2,(H,52,56)(H,53,57).
What are the key properties of N-[[2-(3-chloro-4-fluorophenyl)-6-(trifluoromethyl)-3-pyridinyl]methyl]-N'-[[2-(3-chlorophenyl)-6-(trifluoromethyl)-3-pyridinyl]methyl]-2,3-dipyridin-2-ylbutanediamide?
N-[[2-(3-chloro-4-fluorophenyl)-6-(trifluoromethyl)-3-pyridinyl]methyl]-N'-[[2-(3-chlorophenyl)-6-(trifluoromethyl)-3-pyridinyl]methyl]-2,3-dipyridin-2-ylbutanediamide has a molecular weight of 827.59 g/mol, XLogP of 9.58, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-(3-chloro-4-fluorophenyl)-6-(trifluoromethyl)-3-pyridinyl]methyl]-N'-[[2-(3-chlorophenyl)-6-(trifluoromethyl)-3-pyridinyl]methyl]-2,3-dipyridin-2-ylbutanediamide is sourced from PubChem (CID 89397375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).