N-[(3S)-1-benzyl-5,5-dimethylpiperidin-3-yl]-4-(6-bromo-1H-indol-3-yl)-5-(trifluoromethyl)pyrimidin-2-amine

C27H27BrF3N5 — CID 139330828

IUPACN-[(3S)-1-benzyl-5,5-dimethylpiperidin-3-yl]-4-(6-bromo-1H-indol-3-yl)-5-(trifluoromethyl)pyrimidin-2-amine
SMILESCC1(C)C[C@H](Nc2ncc(C(F)(F)F)c(-c3c[nH]c4cc(Br)ccc34)n2)CN(Cc2ccccc2)C1
InChIInChI=1S/C27H27BrF3N5/c1-26(2)11-19(15-36(16-26)14-17-6-4-3-5-7-17)34-25-33-13-22(27(29,30)31)24(35-25)21-12-32-23-10-18(28)8-9-20(21)23/h3-10,12-13,19,32H,11,14-16H2,1-2H3,(H,33,34,35)/t19-/m0/s1
InChIKeySVYVAJSEBYCCJK-IBGZPJMESA-N
MW558.45 g/mol
LogP7.12
Rot. Bonds5

About N-[(3S)-1-benzyl-5,5-dimethylpiperidin-3-yl]-4-(6-bromo-1H-indol-3-yl)-5-(trifluoromethyl)pyrimidin-2-amine

N-[(3S)-1-benzyl-5,5-dimethylpiperidin-3-yl]-4-(6-bromo-1H-indol-3-yl)-5-(trifluoromethyl)pyrimidin-2-amine (PubChem CID 139330828) has the molecular formula C27H27BrF3N5 and a molecular weight of 558.45 g/mol. Its IUPAC name is N-[(3S)-1-benzyl-5,5-dimethylpiperidin-3-yl]-4-(6-bromo-1H-indol-3-yl)-5-(trifluoromethyl)pyrimidin-2-amine.

Molecular Properties

Compound NameN-[(3S)-1-benzyl-5,5-dimethylpiperidin-3-yl]-4-(6-bromo-1H-indol-3-yl)-5-(trifluoromethyl)pyrimidin-2-amine
PubChem CID139330828
Molecular FormulaC27H27BrF3N5
Molecular Weight558.45 g/mol
Exact Mass557.14
IUPAC NameN-[(3S)-1-benzyl-5,5-dimethylpiperidin-3-yl]-4-(6-bromo-1H-indol-3-yl)-5-(trifluoromethyl)pyrimidin-2-amine
SMILESCC1(C)C[C@H](Nc2ncc(C(F)(F)F)c(-c3c[nH]c4cc(Br)ccc34)n2)CN(Cc2ccccc2)C1
InChIInChI=1S/C27H27BrF3N5/c1-26(2)11-19(15-36(16-26)14-17-6-4-3-5-7-17)34-25-33-13-22(27(29,30)31)24(35-25)21-12-32-23-10-18(28)8-9-20(21)23/h3-10,12-13,19,32H,11,14-16H2,1-2H3,(H,33,34,35)/t19-/m0/s1
InChIKeySVYVAJSEBYCCJK-IBGZPJMESA-N
XLogP7.12
TPSA56.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.45
LogP ≤ 57.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(3S)-1-benzyl-5,5-dimethylpiperidin-3-yl]-4-(6-bromo-1H-indol-3-yl)-5-(trifluoromethyl)pyrimidin-2-amine?
The IUPAC name of N-[(3S)-1-benzyl-5,5-dimethylpiperidin-3-yl]-4-(6-bromo-1H-indol-3-yl)-5-(trifluoromethyl)pyrimidin-2-amine (CID 139330828) is N-[(3S)-1-benzyl-5,5-dimethylpiperidin-3-yl]-4-(6-bromo-1H-indol-3-yl)-5-(trifluoromethyl)pyrimidin-2-amine.
What is the SMILES notation for N-[(3S)-1-benzyl-5,5-dimethylpiperidin-3-yl]-4-(6-bromo-1H-indol-3-yl)-5-(trifluoromethyl)pyrimidin-2-amine?
The canonical SMILES for N-[(3S)-1-benzyl-5,5-dimethylpiperidin-3-yl]-4-(6-bromo-1H-indol-3-yl)-5-(trifluoromethyl)pyrimidin-2-amine is CC1(C)C[C@H](Nc2ncc(C(F)(F)F)c(-c3c[nH]c4cc(Br)ccc34)n2)CN(Cc2ccccc2)C1.
What is the InChIKey of N-[(3S)-1-benzyl-5,5-dimethylpiperidin-3-yl]-4-(6-bromo-1H-indol-3-yl)-5-(trifluoromethyl)pyrimidin-2-amine?
The InChIKey is SVYVAJSEBYCCJK-IBGZPJMESA-N. The full InChI is InChI=1S/C27H27BrF3N5/c1-26(2)11-19(15-36(16-26)14-17-6-4-3-5-7-17)34-25-33-13-22(27(29,30)31)24(35-25)21-12-32-23-10-18(28)8-9-20(21)23/h3-10,12-13,19,32H,11,14-16H2,1-2H3,(H,33,34,35)/t19-/m0/s1.
What are the key properties of N-[(3S)-1-benzyl-5,5-dimethylpiperidin-3-yl]-4-(6-bromo-1H-indol-3-yl)-5-(trifluoromethyl)pyrimidin-2-amine?
N-[(3S)-1-benzyl-5,5-dimethylpiperidin-3-yl]-4-(6-bromo-1H-indol-3-yl)-5-(trifluoromethyl)pyrimidin-2-amine has a molecular weight of 558.45 g/mol, XLogP of 7.12, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S)-1-benzyl-5,5-dimethylpiperidin-3-yl]-4-(6-bromo-1H-indol-3-yl)-5-(trifluoromethyl)pyrimidin-2-amine is sourced from PubChem (CID 139330828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).