1-[2-[butyl(ethyl)amino]-5-(trifluoromethoxy)phenyl]ethyl-[[3-cyano-5-(trifluoromethyl)phenyl]methyl]carbamic acid

C25H27F6N3O3 — CID 87787010

IUPAC1-[2-[butyl(ethyl)amino]-5-(trifluoromethoxy)phenyl]ethyl-[[3-cyano-5-(trifluoromethyl)phenyl]methyl]carbamic acid
SMILESCCCCN(CC)c1ccc(OC(F)(F)F)cc1C(C)N(Cc1cc(C#N)cc(C(F)(F)F)c1)C(=O)O
InChIInChI=1S/C25H27F6N3O3/c1-4-6-9-33(5-2)22-8-7-20(37-25(29,30)31)13-21(22)16(3)34(23(35)36)15-18-10-17(14-32)11-19(12-18)24(26,27)28/h7-8,10-13,16H,4-6,9,15H2,1-3H3,(H,35,36)
InChIKeyBROREEVATDELQB-UHFFFAOYSA-N
MW531.50 g/mol
LogP7.34
Rot. Bonds10

About 1-[2-[butyl(ethyl)amino]-5-(trifluoromethoxy)phenyl]ethyl-[[3-cyano-5-(trifluoromethyl)phenyl]methyl]carbamic acid

1-[2-[butyl(ethyl)amino]-5-(trifluoromethoxy)phenyl]ethyl-[[3-cyano-5-(trifluoromethyl)phenyl]methyl]carbamic acid (PubChem CID 87787010) has the molecular formula C25H27F6N3O3 and a molecular weight of 531.50 g/mol. Its IUPAC name is 1-[2-[butyl(ethyl)amino]-5-(trifluoromethoxy)phenyl]ethyl-[[3-cyano-5-(trifluoromethyl)phenyl]methyl]carbamic acid.

Molecular Properties

Compound Name1-[2-[butyl(ethyl)amino]-5-(trifluoromethoxy)phenyl]ethyl-[[3-cyano-5-(trifluoromethyl)phenyl]methyl]carbamic acid
PubChem CID87787010
Molecular FormulaC25H27F6N3O3
Molecular Weight531.50 g/mol
Exact Mass531.20
IUPAC Name1-[2-[butyl(ethyl)amino]-5-(trifluoromethoxy)phenyl]ethyl-[[3-cyano-5-(trifluoromethyl)phenyl]methyl]carbamic acid
SMILESCCCCN(CC)c1ccc(OC(F)(F)F)cc1C(C)N(Cc1cc(C#N)cc(C(F)(F)F)c1)C(=O)O
InChIInChI=1S/C25H27F6N3O3/c1-4-6-9-33(5-2)22-8-7-20(37-25(29,30)31)13-21(22)16(3)34(23(35)36)15-18-10-17(14-32)11-19(12-18)24(26,27)28/h7-8,10-13,16H,4-6,9,15H2,1-3H3,(H,35,36)
InChIKeyBROREEVATDELQB-UHFFFAOYSA-N
XLogP7.34
TPSA76.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.50
LogP ≤ 57.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[butyl(ethyl)amino]-5-(trifluoromethoxy)phenyl]ethyl-[[3-cyano-5-(trifluoromethyl)phenyl]methyl]carbamic acid?
The IUPAC name of 1-[2-[butyl(ethyl)amino]-5-(trifluoromethoxy)phenyl]ethyl-[[3-cyano-5-(trifluoromethyl)phenyl]methyl]carbamic acid (CID 87787010) is 1-[2-[butyl(ethyl)amino]-5-(trifluoromethoxy)phenyl]ethyl-[[3-cyano-5-(trifluoromethyl)phenyl]methyl]carbamic acid.
What is the SMILES notation for 1-[2-[butyl(ethyl)amino]-5-(trifluoromethoxy)phenyl]ethyl-[[3-cyano-5-(trifluoromethyl)phenyl]methyl]carbamic acid?
The canonical SMILES for 1-[2-[butyl(ethyl)amino]-5-(trifluoromethoxy)phenyl]ethyl-[[3-cyano-5-(trifluoromethyl)phenyl]methyl]carbamic acid is CCCCN(CC)c1ccc(OC(F)(F)F)cc1C(C)N(Cc1cc(C#N)cc(C(F)(F)F)c1)C(=O)O.
What is the InChIKey of 1-[2-[butyl(ethyl)amino]-5-(trifluoromethoxy)phenyl]ethyl-[[3-cyano-5-(trifluoromethyl)phenyl]methyl]carbamic acid?
The InChIKey is BROREEVATDELQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27F6N3O3/c1-4-6-9-33(5-2)22-8-7-20(37-25(29,30)31)13-21(22)16(3)34(23(35)36)15-18-10-17(14-32)11-19(12-18)24(26,27)28/h7-8,10-13,16H,4-6,9,15H2,1-3H3,(H,35,36).
What are the key properties of 1-[2-[butyl(ethyl)amino]-5-(trifluoromethoxy)phenyl]ethyl-[[3-cyano-5-(trifluoromethyl)phenyl]methyl]carbamic acid?
1-[2-[butyl(ethyl)amino]-5-(trifluoromethoxy)phenyl]ethyl-[[3-cyano-5-(trifluoromethyl)phenyl]methyl]carbamic acid has a molecular weight of 531.50 g/mol, XLogP of 7.34, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[butyl(ethyl)amino]-5-(trifluoromethoxy)phenyl]ethyl-[[3-cyano-5-(trifluoromethyl)phenyl]methyl]carbamic acid is sourced from PubChem (CID 87787010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).