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

C25H26F4N2 — CID 90238141

IUPAC(2R)-N-(1-cyclobutylethyl)-2-[[2-(2-fluoro-5-methylphenyl)-4-(trifluoromethyl)phenyl]methyl]-2H-pyrrol-3-amine
SMILESCc1ccc(F)c(-c2cc(C(F)(F)F)ccc2C[C@H]2N=CC=C2NC(C)C2CCC2)c1
InChIInChI=1S/C25H26F4N2/c1-15-6-9-22(26)21(12-15)20-14-19(25(27,28)29)8-7-18(20)13-24-23(10-11-30-24)31-16(2)17-4-3-5-17/h6-12,14,16-17,24,31H,3-5,13H2,1-2H3/t16?,24-/m1/s1
InChIKeyLSFPBJHCMQIRGR-OODIQHKMSA-N
MW430.49 g/mol
LogP6.48
Rot. Bonds6

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

(2R)-N-(1-cyclobutylethyl)-2-[[2-(2-fluoro-5-methylphenyl)-4-(trifluoromethyl)phenyl]methyl]-2H-pyrrol-3-amine (PubChem CID 90238141) has the molecular formula C25H26F4N2 and a molecular weight of 430.49 g/mol. Its IUPAC name is (2R)-N-(1-cyclobutylethyl)-2-[[2-(2-fluoro-5-methylphenyl)-4-(trifluoromethyl)phenyl]methyl]-2H-pyrrol-3-amine.

Molecular Properties

Compound Name(2R)-N-(1-cyclobutylethyl)-2-[[2-(2-fluoro-5-methylphenyl)-4-(trifluoromethyl)phenyl]methyl]-2H-pyrrol-3-amine
PubChem CID90238141
Molecular FormulaC25H26F4N2
Molecular Weight430.49 g/mol
Exact Mass430.20
IUPAC Name(2R)-N-(1-cyclobutylethyl)-2-[[2-(2-fluoro-5-methylphenyl)-4-(trifluoromethyl)phenyl]methyl]-2H-pyrrol-3-amine
SMILESCc1ccc(F)c(-c2cc(C(F)(F)F)ccc2C[C@H]2N=CC=C2NC(C)C2CCC2)c1
InChIInChI=1S/C25H26F4N2/c1-15-6-9-22(26)21(12-15)20-14-19(25(27,28)29)8-7-18(20)13-24-23(10-11-30-24)31-16(2)17-4-3-5-17/h6-12,14,16-17,24,31H,3-5,13H2,1-2H3/t16?,24-/m1/s1
InChIKeyLSFPBJHCMQIRGR-OODIQHKMSA-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 (2R)-N-(1-cyclobutylethyl)-2-[[2-(2-fluoro-5-methylphenyl)-4-(trifluoromethyl)phenyl]methyl]-2H-pyrrol-3-amine?
The IUPAC name of (2R)-N-(1-cyclobutylethyl)-2-[[2-(2-fluoro-5-methylphenyl)-4-(trifluoromethyl)phenyl]methyl]-2H-pyrrol-3-amine (CID 90238141) is (2R)-N-(1-cyclobutylethyl)-2-[[2-(2-fluoro-5-methylphenyl)-4-(trifluoromethyl)phenyl]methyl]-2H-pyrrol-3-amine.
What is the SMILES notation for (2R)-N-(1-cyclobutylethyl)-2-[[2-(2-fluoro-5-methylphenyl)-4-(trifluoromethyl)phenyl]methyl]-2H-pyrrol-3-amine?
The canonical SMILES for (2R)-N-(1-cyclobutylethyl)-2-[[2-(2-fluoro-5-methylphenyl)-4-(trifluoromethyl)phenyl]methyl]-2H-pyrrol-3-amine is Cc1ccc(F)c(-c2cc(C(F)(F)F)ccc2C[C@H]2N=CC=C2NC(C)C2CCC2)c1.
What is the InChIKey of (2R)-N-(1-cyclobutylethyl)-2-[[2-(2-fluoro-5-methylphenyl)-4-(trifluoromethyl)phenyl]methyl]-2H-pyrrol-3-amine?
The InChIKey is LSFPBJHCMQIRGR-OODIQHKMSA-N. The full InChI is InChI=1S/C25H26F4N2/c1-15-6-9-22(26)21(12-15)20-14-19(25(27,28)29)8-7-18(20)13-24-23(10-11-30-24)31-16(2)17-4-3-5-17/h6-12,14,16-17,24,31H,3-5,13H2,1-2H3/t16?,24-/m1/s1.
What are the key properties of (2R)-N-(1-cyclobutylethyl)-2-[[2-(2-fluoro-5-methylphenyl)-4-(trifluoromethyl)phenyl]methyl]-2H-pyrrol-3-amine?
(2R)-N-(1-cyclobutylethyl)-2-[[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 (2R)-N-(1-cyclobutylethyl)-2-[[2-(2-fluoro-5-methylphenyl)-4-(trifluoromethyl)phenyl]methyl]-2H-pyrrol-3-amine is sourced from PubChem (CID 90238141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).