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

C25H27F3N2 — CID 90237987

IUPAC(2R)-N-(1-cyclobutylethyl)-2-[[2-(3-methylphenyl)-4-(trifluoromethyl)phenyl]methyl]-2H-pyrrol-3-amine
SMILESCc1cccc(-c2cc(C(F)(F)F)ccc2C[C@H]2N=CC=C2NC(C)C2CCC2)c1
InChIInChI=1S/C25H27F3N2/c1-16-5-3-8-19(13-16)22-15-21(25(26,27)28)10-9-20(22)14-24-23(11-12-29-24)30-17(2)18-6-4-7-18/h3,5,8-13,15,17-18,24,30H,4,6-7,14H2,1-2H3/t17?,24-/m1/s1
InChIKeyZXFAECGSKICMGM-FZYLFJGDSA-N
MW412.50 g/mol
LogP6.34
Rot. Bonds6

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

(2R)-N-(1-cyclobutylethyl)-2-[[2-(3-methylphenyl)-4-(trifluoromethyl)phenyl]methyl]-2H-pyrrol-3-amine (PubChem CID 90237987) has the molecular formula C25H27F3N2 and a molecular weight of 412.50 g/mol. Its IUPAC name is (2R)-N-(1-cyclobutylethyl)-2-[[2-(3-methylphenyl)-4-(trifluoromethyl)phenyl]methyl]-2H-pyrrol-3-amine.

Molecular Properties

Compound Name(2R)-N-(1-cyclobutylethyl)-2-[[2-(3-methylphenyl)-4-(trifluoromethyl)phenyl]methyl]-2H-pyrrol-3-amine
PubChem CID90237987
Molecular FormulaC25H27F3N2
Molecular Weight412.50 g/mol
Exact Mass412.21
IUPAC Name(2R)-N-(1-cyclobutylethyl)-2-[[2-(3-methylphenyl)-4-(trifluoromethyl)phenyl]methyl]-2H-pyrrol-3-amine
SMILESCc1cccc(-c2cc(C(F)(F)F)ccc2C[C@H]2N=CC=C2NC(C)C2CCC2)c1
InChIInChI=1S/C25H27F3N2/c1-16-5-3-8-19(13-16)22-15-21(25(26,27)28)10-9-20(22)14-24-23(11-12-29-24)30-17(2)18-6-4-7-18/h3,5,8-13,15,17-18,24,30H,4,6-7,14H2,1-2H3/t17?,24-/m1/s1
InChIKeyZXFAECGSKICMGM-FZYLFJGDSA-N
XLogP6.34
TPSA24.39 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.50
LogP ≤ 56.34
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-(3-methylphenyl)-4-(trifluoromethyl)phenyl]methyl]-2H-pyrrol-3-amine?
The IUPAC name of (2R)-N-(1-cyclobutylethyl)-2-[[2-(3-methylphenyl)-4-(trifluoromethyl)phenyl]methyl]-2H-pyrrol-3-amine (CID 90237987) is (2R)-N-(1-cyclobutylethyl)-2-[[2-(3-methylphenyl)-4-(trifluoromethyl)phenyl]methyl]-2H-pyrrol-3-amine.
What is the SMILES notation for (2R)-N-(1-cyclobutylethyl)-2-[[2-(3-methylphenyl)-4-(trifluoromethyl)phenyl]methyl]-2H-pyrrol-3-amine?
The canonical SMILES for (2R)-N-(1-cyclobutylethyl)-2-[[2-(3-methylphenyl)-4-(trifluoromethyl)phenyl]methyl]-2H-pyrrol-3-amine is Cc1cccc(-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-(3-methylphenyl)-4-(trifluoromethyl)phenyl]methyl]-2H-pyrrol-3-amine?
The InChIKey is ZXFAECGSKICMGM-FZYLFJGDSA-N. The full InChI is InChI=1S/C25H27F3N2/c1-16-5-3-8-19(13-16)22-15-21(25(26,27)28)10-9-20(22)14-24-23(11-12-29-24)30-17(2)18-6-4-7-18/h3,5,8-13,15,17-18,24,30H,4,6-7,14H2,1-2H3/t17?,24-/m1/s1.
What are the key properties of (2R)-N-(1-cyclobutylethyl)-2-[[2-(3-methylphenyl)-4-(trifluoromethyl)phenyl]methyl]-2H-pyrrol-3-amine?
(2R)-N-(1-cyclobutylethyl)-2-[[2-(3-methylphenyl)-4-(trifluoromethyl)phenyl]methyl]-2H-pyrrol-3-amine has a molecular weight of 412.50 g/mol, XLogP of 6.34, 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-(3-methylphenyl)-4-(trifluoromethyl)phenyl]methyl]-2H-pyrrol-3-amine is sourced from PubChem (CID 90237987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).