(1S)-N-methyl-1-[5-[4-[4-[2-[(2S)-pyrrolidin-2-yl]-5-(trifluoromethyl)-1H-imidazol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]ethanamine

C26H27F3N6 — CID 24810801

IUPAC(1S)-N-methyl-1-[5-[4-[4-[2-[(2S)-pyrrolidin-2-yl]-5-(trifluoromethyl)-1H-imidazol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]ethanamine
SMILESCN[C@@H](C)c1ncc(-c2ccc(-c3ccc(-c4nc([C@@H]5CCCN5)[nH]c4C(F)(F)F)cc3)cc2)[nH]1
InChIInChI=1S/C26H27F3N6/c1-15(30-2)24-32-14-21(33-24)18-9-5-16(6-10-18)17-7-11-19(12-8-17)22-23(26(27,28)29)35-25(34-22)20-4-3-13-31-20/h5-12,14-15,20,30-31H,3-4,13H2,1-2H3,(H,32,33)(H,34,35)/t15-,20-/m0/s1
InChIKeyLXSADYHDUCLDMR-YWZLYKJASA-N
MW480.54 g/mol
LogP5.86
Rot. Bonds6

About (1S)-N-methyl-1-[5-[4-[4-[2-[(2S)-pyrrolidin-2-yl]-5-(trifluoromethyl)-1H-imidazol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]ethanamine

(1S)-N-methyl-1-[5-[4-[4-[2-[(2S)-pyrrolidin-2-yl]-5-(trifluoromethyl)-1H-imidazol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]ethanamine (PubChem CID 24810801) has the molecular formula C26H27F3N6 and a molecular weight of 480.54 g/mol. Its IUPAC name is (1S)-N-methyl-1-[5-[4-[4-[2-[(2S)-pyrrolidin-2-yl]-5-(trifluoromethyl)-1H-imidazol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]ethanamine.

Molecular Properties

Compound Name(1S)-N-methyl-1-[5-[4-[4-[2-[(2S)-pyrrolidin-2-yl]-5-(trifluoromethyl)-1H-imidazol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]ethanamine
PubChem CID24810801
Molecular FormulaC26H27F3N6
Molecular Weight480.54 g/mol
Exact Mass480.22
IUPAC Name(1S)-N-methyl-1-[5-[4-[4-[2-[(2S)-pyrrolidin-2-yl]-5-(trifluoromethyl)-1H-imidazol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]ethanamine
SMILESCN[C@@H](C)c1ncc(-c2ccc(-c3ccc(-c4nc([C@@H]5CCCN5)[nH]c4C(F)(F)F)cc3)cc2)[nH]1
InChIInChI=1S/C26H27F3N6/c1-15(30-2)24-32-14-21(33-24)18-9-5-16(6-10-18)17-7-11-19(12-8-17)22-23(26(27,28)29)35-25(34-22)20-4-3-13-31-20/h5-12,14-15,20,30-31H,3-4,13H2,1-2H3,(H,32,33)(H,34,35)/t15-,20-/m0/s1
InChIKeyLXSADYHDUCLDMR-YWZLYKJASA-N
XLogP5.86
TPSA81.42 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.54
LogP ≤ 55.86
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (1S)-N-methyl-1-[5-[4-[4-[2-[(2S)-pyrrolidin-2-yl]-5-(trifluoromethyl)-1H-imidazol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]ethanamine?
The IUPAC name of (1S)-N-methyl-1-[5-[4-[4-[2-[(2S)-pyrrolidin-2-yl]-5-(trifluoromethyl)-1H-imidazol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]ethanamine (CID 24810801) is (1S)-N-methyl-1-[5-[4-[4-[2-[(2S)-pyrrolidin-2-yl]-5-(trifluoromethyl)-1H-imidazol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]ethanamine.
What is the SMILES notation for (1S)-N-methyl-1-[5-[4-[4-[2-[(2S)-pyrrolidin-2-yl]-5-(trifluoromethyl)-1H-imidazol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]ethanamine?
The canonical SMILES for (1S)-N-methyl-1-[5-[4-[4-[2-[(2S)-pyrrolidin-2-yl]-5-(trifluoromethyl)-1H-imidazol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]ethanamine is CN[C@@H](C)c1ncc(-c2ccc(-c3ccc(-c4nc([C@@H]5CCCN5)[nH]c4C(F)(F)F)cc3)cc2)[nH]1.
What is the InChIKey of (1S)-N-methyl-1-[5-[4-[4-[2-[(2S)-pyrrolidin-2-yl]-5-(trifluoromethyl)-1H-imidazol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]ethanamine?
The InChIKey is LXSADYHDUCLDMR-YWZLYKJASA-N. The full InChI is InChI=1S/C26H27F3N6/c1-15(30-2)24-32-14-21(33-24)18-9-5-16(6-10-18)17-7-11-19(12-8-17)22-23(26(27,28)29)35-25(34-22)20-4-3-13-31-20/h5-12,14-15,20,30-31H,3-4,13H2,1-2H3,(H,32,33)(H,34,35)/t15-,20-/m0/s1.
What are the key properties of (1S)-N-methyl-1-[5-[4-[4-[2-[(2S)-pyrrolidin-2-yl]-5-(trifluoromethyl)-1H-imidazol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]ethanamine?
(1S)-N-methyl-1-[5-[4-[4-[2-[(2S)-pyrrolidin-2-yl]-5-(trifluoromethyl)-1H-imidazol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]ethanamine has a molecular weight of 480.54 g/mol, XLogP of 5.86, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-N-methyl-1-[5-[4-[4-[2-[(2S)-pyrrolidin-2-yl]-5-(trifluoromethyl)-1H-imidazol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]ethanamine is sourced from PubChem (CID 24810801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).