(3R,5S)-1-benzyl-5-[[4-(6-bromo-1H-indol-3-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidin-3-ol

C25H23BrF3N5O — CID 139339061

IUPAC(3R,5S)-1-benzyl-5-[[4-(6-bromo-1H-indol-3-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidin-3-ol
SMILESO[C@@H]1C[C@H](Nc2ncc(C(F)(F)F)c(-c3c[nH]c4cc(Br)ccc34)n2)CN(Cc2ccccc2)C1
InChIInChI=1S/C25H23BrF3N5O/c26-16-6-7-19-20(10-30-22(19)8-16)23-21(25(27,28)29)11-31-24(33-23)32-17-9-18(35)14-34(13-17)12-15-4-2-1-3-5-15/h1-8,10-11,17-18,30,35H,9,12-14H2,(H,31,32,33)/t17-,18+/m0/s1
InChIKeyCJHJCZTVWYNKJI-ZWKOTPCHSA-N
MW546.39 g/mol
LogP5.45
Rot. Bonds5

About (3R,5S)-1-benzyl-5-[[4-(6-bromo-1H-indol-3-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidin-3-ol

(3R,5S)-1-benzyl-5-[[4-(6-bromo-1H-indol-3-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidin-3-ol (PubChem CID 139339061) has the molecular formula C25H23BrF3N5O and a molecular weight of 546.39 g/mol. Its IUPAC name is (3R,5S)-1-benzyl-5-[[4-(6-bromo-1H-indol-3-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidin-3-ol.

Molecular Properties

Compound Name(3R,5S)-1-benzyl-5-[[4-(6-bromo-1H-indol-3-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidin-3-ol
PubChem CID139339061
Molecular FormulaC25H23BrF3N5O
Molecular Weight546.39 g/mol
Exact Mass545.10
IUPAC Name(3R,5S)-1-benzyl-5-[[4-(6-bromo-1H-indol-3-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidin-3-ol
SMILESO[C@@H]1C[C@H](Nc2ncc(C(F)(F)F)c(-c3c[nH]c4cc(Br)ccc34)n2)CN(Cc2ccccc2)C1
InChIInChI=1S/C25H23BrF3N5O/c26-16-6-7-19-20(10-30-22(19)8-16)23-21(25(27,28)29)11-31-24(33-23)32-17-9-18(35)14-34(13-17)12-15-4-2-1-3-5-15/h1-8,10-11,17-18,30,35H,9,12-14H2,(H,31,32,33)/t17-,18+/m0/s1
InChIKeyCJHJCZTVWYNKJI-ZWKOTPCHSA-N
XLogP5.45
TPSA77.07 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.39
LogP ≤ 55.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3R,5S)-1-benzyl-5-[[4-(6-bromo-1H-indol-3-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidin-3-ol?
The IUPAC name of (3R,5S)-1-benzyl-5-[[4-(6-bromo-1H-indol-3-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidin-3-ol (CID 139339061) is (3R,5S)-1-benzyl-5-[[4-(6-bromo-1H-indol-3-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidin-3-ol.
What is the SMILES notation for (3R,5S)-1-benzyl-5-[[4-(6-bromo-1H-indol-3-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidin-3-ol?
The canonical SMILES for (3R,5S)-1-benzyl-5-[[4-(6-bromo-1H-indol-3-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidin-3-ol is O[C@@H]1C[C@H](Nc2ncc(C(F)(F)F)c(-c3c[nH]c4cc(Br)ccc34)n2)CN(Cc2ccccc2)C1.
What is the InChIKey of (3R,5S)-1-benzyl-5-[[4-(6-bromo-1H-indol-3-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidin-3-ol?
The InChIKey is CJHJCZTVWYNKJI-ZWKOTPCHSA-N. The full InChI is InChI=1S/C25H23BrF3N5O/c26-16-6-7-19-20(10-30-22(19)8-16)23-21(25(27,28)29)11-31-24(33-23)32-17-9-18(35)14-34(13-17)12-15-4-2-1-3-5-15/h1-8,10-11,17-18,30,35H,9,12-14H2,(H,31,32,33)/t17-,18+/m0/s1.
What are the key properties of (3R,5S)-1-benzyl-5-[[4-(6-bromo-1H-indol-3-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidin-3-ol?
(3R,5S)-1-benzyl-5-[[4-(6-bromo-1H-indol-3-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidin-3-ol has a molecular weight of 546.39 g/mol, XLogP of 5.45, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5S)-1-benzyl-5-[[4-(6-bromo-1H-indol-3-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidin-3-ol is sourced from PubChem (CID 139339061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).