[6-[butyl(ethyl)amino]-2,3-dihydro-1H-inden-5-yl]methyl-[[3-chloro-5-(trifluoromethyl)phenyl]methyl]carbamic acid

C25H30ClF3N2O2 — CID 69331697

IUPAC[6-[butyl(ethyl)amino]-2,3-dihydro-1H-inden-5-yl]methyl-[[3-chloro-5-(trifluoromethyl)phenyl]methyl]carbamic acid
SMILESCCCCN(CC)c1cc2c(cc1CN(Cc1cc(Cl)cc(C(F)(F)F)c1)C(=O)O)CCC2
InChIInChI=1S/C25H30ClF3N2O2/c1-3-5-9-30(4-2)23-13-19-8-6-7-18(19)12-20(23)16-31(24(32)33)15-17-10-21(25(27,28)29)14-22(26)11-17/h10-14H,3-9,15-16H2,1-2H3,(H,32,33)
InChIKeyRJHYGHSMANFVPM-UHFFFAOYSA-N
MW482.97 g/mol
LogP7.15
Rot. Bonds9

About [6-[butyl(ethyl)amino]-2,3-dihydro-1H-inden-5-yl]methyl-[[3-chloro-5-(trifluoromethyl)phenyl]methyl]carbamic acid

[6-[butyl(ethyl)amino]-2,3-dihydro-1H-inden-5-yl]methyl-[[3-chloro-5-(trifluoromethyl)phenyl]methyl]carbamic acid (PubChem CID 69331697) has the molecular formula C25H30ClF3N2O2 and a molecular weight of 482.97 g/mol. Its IUPAC name is [6-[butyl(ethyl)amino]-2,3-dihydro-1H-inden-5-yl]methyl-[[3-chloro-5-(trifluoromethyl)phenyl]methyl]carbamic acid.

Molecular Properties

Compound Name[6-[butyl(ethyl)amino]-2,3-dihydro-1H-inden-5-yl]methyl-[[3-chloro-5-(trifluoromethyl)phenyl]methyl]carbamic acid
PubChem CID69331697
Molecular FormulaC25H30ClF3N2O2
Molecular Weight482.97 g/mol
Exact Mass482.19
IUPAC Name[6-[butyl(ethyl)amino]-2,3-dihydro-1H-inden-5-yl]methyl-[[3-chloro-5-(trifluoromethyl)phenyl]methyl]carbamic acid
SMILESCCCCN(CC)c1cc2c(cc1CN(Cc1cc(Cl)cc(C(F)(F)F)c1)C(=O)O)CCC2
InChIInChI=1S/C25H30ClF3N2O2/c1-3-5-9-30(4-2)23-13-19-8-6-7-18(19)12-20(23)16-31(24(32)33)15-17-10-21(25(27,28)29)14-22(26)11-17/h10-14H,3-9,15-16H2,1-2H3,(H,32,33)
InChIKeyRJHYGHSMANFVPM-UHFFFAOYSA-N
XLogP7.15
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.97
LogP ≤ 57.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of [6-[butyl(ethyl)amino]-2,3-dihydro-1H-inden-5-yl]methyl-[[3-chloro-5-(trifluoromethyl)phenyl]methyl]carbamic acid?
The IUPAC name of [6-[butyl(ethyl)amino]-2,3-dihydro-1H-inden-5-yl]methyl-[[3-chloro-5-(trifluoromethyl)phenyl]methyl]carbamic acid (CID 69331697) is [6-[butyl(ethyl)amino]-2,3-dihydro-1H-inden-5-yl]methyl-[[3-chloro-5-(trifluoromethyl)phenyl]methyl]carbamic acid.
What is the SMILES notation for [6-[butyl(ethyl)amino]-2,3-dihydro-1H-inden-5-yl]methyl-[[3-chloro-5-(trifluoromethyl)phenyl]methyl]carbamic acid?
The canonical SMILES for [6-[butyl(ethyl)amino]-2,3-dihydro-1H-inden-5-yl]methyl-[[3-chloro-5-(trifluoromethyl)phenyl]methyl]carbamic acid is CCCCN(CC)c1cc2c(cc1CN(Cc1cc(Cl)cc(C(F)(F)F)c1)C(=O)O)CCC2.
What is the InChIKey of [6-[butyl(ethyl)amino]-2,3-dihydro-1H-inden-5-yl]methyl-[[3-chloro-5-(trifluoromethyl)phenyl]methyl]carbamic acid?
The InChIKey is RJHYGHSMANFVPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30ClF3N2O2/c1-3-5-9-30(4-2)23-13-19-8-6-7-18(19)12-20(23)16-31(24(32)33)15-17-10-21(25(27,28)29)14-22(26)11-17/h10-14H,3-9,15-16H2,1-2H3,(H,32,33).
What are the key properties of [6-[butyl(ethyl)amino]-2,3-dihydro-1H-inden-5-yl]methyl-[[3-chloro-5-(trifluoromethyl)phenyl]methyl]carbamic acid?
[6-[butyl(ethyl)amino]-2,3-dihydro-1H-inden-5-yl]methyl-[[3-chloro-5-(trifluoromethyl)phenyl]methyl]carbamic acid has a molecular weight of 482.97 g/mol, XLogP of 7.15, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[butyl(ethyl)amino]-2,3-dihydro-1H-inden-5-yl]methyl-[[3-chloro-5-(trifluoromethyl)phenyl]methyl]carbamic acid is sourced from PubChem (CID 69331697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).