N-[(1R)-1-cyclobutylethyl]-5-[[2-(2-fluoro-5-methylphenyl)-4-(trifluoromethyl)phenyl]methyl]-2H-pyrrol-3-amine

C25H26F4N2 — CID 90238215

IUPACN-[(1R)-1-cyclobutylethyl]-5-[[2-(2-fluoro-5-methylphenyl)-4-(trifluoromethyl)phenyl]methyl]-2H-pyrrol-3-amine
SMILESCc1ccc(F)c(-c2cc(C(F)(F)F)ccc2CC2=NCC(N[C@H](C)C3CCC3)=C2)c1
InChIInChI=1S/C25H26F4N2/c1-15-6-9-24(26)23(10-15)22-12-19(25(27,28)29)8-7-18(22)11-20-13-21(14-30-20)31-16(2)17-4-3-5-17/h6-10,12-13,16-17,31H,3-5,11,14H2,1-2H3/t16-/m1/s1
InChIKeyLHGNIYLILIUAGE-MRXNPFEDSA-N
MW430.49 g/mol
LogP6.48
Rot. Bonds6

About N-[(1R)-1-cyclobutylethyl]-5-[[2-(2-fluoro-5-methylphenyl)-4-(trifluoromethyl)phenyl]methyl]-2H-pyrrol-3-amine

N-[(1R)-1-cyclobutylethyl]-5-[[2-(2-fluoro-5-methylphenyl)-4-(trifluoromethyl)phenyl]methyl]-2H-pyrrol-3-amine (PubChem CID 90238215) has the molecular formula C25H26F4N2 and a molecular weight of 430.49 g/mol. Its IUPAC name is N-[(1R)-1-cyclobutylethyl]-5-[[2-(2-fluoro-5-methylphenyl)-4-(trifluoromethyl)phenyl]methyl]-2H-pyrrol-3-amine.

Molecular Properties

Compound NameN-[(1R)-1-cyclobutylethyl]-5-[[2-(2-fluoro-5-methylphenyl)-4-(trifluoromethyl)phenyl]methyl]-2H-pyrrol-3-amine
PubChem CID90238215
Molecular FormulaC25H26F4N2
Molecular Weight430.49 g/mol
Exact Mass430.20
IUPAC NameN-[(1R)-1-cyclobutylethyl]-5-[[2-(2-fluoro-5-methylphenyl)-4-(trifluoromethyl)phenyl]methyl]-2H-pyrrol-3-amine
SMILESCc1ccc(F)c(-c2cc(C(F)(F)F)ccc2CC2=NCC(N[C@H](C)C3CCC3)=C2)c1
InChIInChI=1S/C25H26F4N2/c1-15-6-9-24(26)23(10-15)22-12-19(25(27,28)29)8-7-18(22)11-20-13-21(14-30-20)31-16(2)17-4-3-5-17/h6-10,12-13,16-17,31H,3-5,11,14H2,1-2H3/t16-/m1/s1
InChIKeyLHGNIYLILIUAGE-MRXNPFEDSA-N
XLogP6.48
TPSA24.39 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.49
LogP ≤ 56.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-cyclobutylethyl]-5-[[2-(2-fluoro-5-methylphenyl)-4-(trifluoromethyl)phenyl]methyl]-2H-pyrrol-3-amine?
The IUPAC name of N-[(1R)-1-cyclobutylethyl]-5-[[2-(2-fluoro-5-methylphenyl)-4-(trifluoromethyl)phenyl]methyl]-2H-pyrrol-3-amine (CID 90238215) is N-[(1R)-1-cyclobutylethyl]-5-[[2-(2-fluoro-5-methylphenyl)-4-(trifluoromethyl)phenyl]methyl]-2H-pyrrol-3-amine.
What is the SMILES notation for N-[(1R)-1-cyclobutylethyl]-5-[[2-(2-fluoro-5-methylphenyl)-4-(trifluoromethyl)phenyl]methyl]-2H-pyrrol-3-amine?
The canonical SMILES for N-[(1R)-1-cyclobutylethyl]-5-[[2-(2-fluoro-5-methylphenyl)-4-(trifluoromethyl)phenyl]methyl]-2H-pyrrol-3-amine is Cc1ccc(F)c(-c2cc(C(F)(F)F)ccc2CC2=NCC(N[C@H](C)C3CCC3)=C2)c1.
What is the InChIKey of N-[(1R)-1-cyclobutylethyl]-5-[[2-(2-fluoro-5-methylphenyl)-4-(trifluoromethyl)phenyl]methyl]-2H-pyrrol-3-amine?
The InChIKey is LHGNIYLILIUAGE-MRXNPFEDSA-N. The full InChI is InChI=1S/C25H26F4N2/c1-15-6-9-24(26)23(10-15)22-12-19(25(27,28)29)8-7-18(22)11-20-13-21(14-30-20)31-16(2)17-4-3-5-17/h6-10,12-13,16-17,31H,3-5,11,14H2,1-2H3/t16-/m1/s1.
What are the key properties of N-[(1R)-1-cyclobutylethyl]-5-[[2-(2-fluoro-5-methylphenyl)-4-(trifluoromethyl)phenyl]methyl]-2H-pyrrol-3-amine?
N-[(1R)-1-cyclobutylethyl]-5-[[2-(2-fluoro-5-methylphenyl)-4-(trifluoromethyl)phenyl]methyl]-2H-pyrrol-3-amine has a molecular weight of 430.49 g/mol, XLogP of 6.48, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-1-cyclobutylethyl]-5-[[2-(2-fluoro-5-methylphenyl)-4-(trifluoromethyl)phenyl]methyl]-2H-pyrrol-3-amine is sourced from PubChem (CID 90238215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).