3-[4-(4-aminopiperidin-1-yl)phenyl]-N-[(S)-(5-fluoro-2-hydroxyphenyl)-(1H-indol-2-yl)methyl]-5-methylbenzamide

C34H33FN4O2 — CID 166135137

IUPAC3-[4-(4-aminopiperidin-1-yl)phenyl]-N-[(S)-(5-fluoro-2-hydroxyphenyl)-(1H-indol-2-yl)methyl]-5-methylbenzamide
SMILESCc1cc(C(=O)N[C@H](c2cc3ccccc3[nH]2)c2cc(F)ccc2O)cc(-c2ccc(N3CCC(N)CC3)cc2)c1
InChIInChI=1S/C34H33FN4O2/c1-21-16-24(22-6-9-28(10-7-22)39-14-12-27(36)13-15-39)18-25(17-21)34(41)38-33(29-20-26(35)8-11-32(29)40)31-19-23-4-2-3-5-30(23)37-31/h2-11,16-20,27,33,37,40H,12-15,36H2,1H3,(H,38,41)/t33-/m0/s1
InChIKeyCRGHPBUQMGSMHJ-XIFFEERXSA-N
MW548.66 g/mol
LogP6.43
Rot. Bonds6

About 3-[4-(4-aminopiperidin-1-yl)phenyl]-N-[(S)-(5-fluoro-2-hydroxyphenyl)-(1H-indol-2-yl)methyl]-5-methylbenzamide

3-[4-(4-aminopiperidin-1-yl)phenyl]-N-[(S)-(5-fluoro-2-hydroxyphenyl)-(1H-indol-2-yl)methyl]-5-methylbenzamide (PubChem CID 166135137) has the molecular formula C34H33FN4O2 and a molecular weight of 548.66 g/mol. Its IUPAC name is 3-[4-(4-aminopiperidin-1-yl)phenyl]-N-[(S)-(5-fluoro-2-hydroxyphenyl)-(1H-indol-2-yl)methyl]-5-methylbenzamide.

Molecular Properties

Compound Name3-[4-(4-aminopiperidin-1-yl)phenyl]-N-[(S)-(5-fluoro-2-hydroxyphenyl)-(1H-indol-2-yl)methyl]-5-methylbenzamide
PubChem CID166135137
Molecular FormulaC34H33FN4O2
Molecular Weight548.66 g/mol
Exact Mass548.26
IUPAC Name3-[4-(4-aminopiperidin-1-yl)phenyl]-N-[(S)-(5-fluoro-2-hydroxyphenyl)-(1H-indol-2-yl)methyl]-5-methylbenzamide
SMILESCc1cc(C(=O)N[C@H](c2cc3ccccc3[nH]2)c2cc(F)ccc2O)cc(-c2ccc(N3CCC(N)CC3)cc2)c1
InChIInChI=1S/C34H33FN4O2/c1-21-16-24(22-6-9-28(10-7-22)39-14-12-27(36)13-15-39)18-25(17-21)34(41)38-33(29-20-26(35)8-11-32(29)40)31-19-23-4-2-3-5-30(23)37-31/h2-11,16-20,27,33,37,40H,12-15,36H2,1H3,(H,38,41)/t33-/m0/s1
InChIKeyCRGHPBUQMGSMHJ-XIFFEERXSA-N
XLogP6.43
TPSA94.38 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.66
LogP ≤ 56.43
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(4-aminopiperidin-1-yl)phenyl]-N-[(S)-(5-fluoro-2-hydroxyphenyl)-(1H-indol-2-yl)methyl]-5-methylbenzamide?
The IUPAC name of 3-[4-(4-aminopiperidin-1-yl)phenyl]-N-[(S)-(5-fluoro-2-hydroxyphenyl)-(1H-indol-2-yl)methyl]-5-methylbenzamide (CID 166135137) is 3-[4-(4-aminopiperidin-1-yl)phenyl]-N-[(S)-(5-fluoro-2-hydroxyphenyl)-(1H-indol-2-yl)methyl]-5-methylbenzamide.
What is the SMILES notation for 3-[4-(4-aminopiperidin-1-yl)phenyl]-N-[(S)-(5-fluoro-2-hydroxyphenyl)-(1H-indol-2-yl)methyl]-5-methylbenzamide?
The canonical SMILES for 3-[4-(4-aminopiperidin-1-yl)phenyl]-N-[(S)-(5-fluoro-2-hydroxyphenyl)-(1H-indol-2-yl)methyl]-5-methylbenzamide is Cc1cc(C(=O)N[C@H](c2cc3ccccc3[nH]2)c2cc(F)ccc2O)cc(-c2ccc(N3CCC(N)CC3)cc2)c1.
What is the InChIKey of 3-[4-(4-aminopiperidin-1-yl)phenyl]-N-[(S)-(5-fluoro-2-hydroxyphenyl)-(1H-indol-2-yl)methyl]-5-methylbenzamide?
The InChIKey is CRGHPBUQMGSMHJ-XIFFEERXSA-N. The full InChI is InChI=1S/C34H33FN4O2/c1-21-16-24(22-6-9-28(10-7-22)39-14-12-27(36)13-15-39)18-25(17-21)34(41)38-33(29-20-26(35)8-11-32(29)40)31-19-23-4-2-3-5-30(23)37-31/h2-11,16-20,27,33,37,40H,12-15,36H2,1H3,(H,38,41)/t33-/m0/s1.
What are the key properties of 3-[4-(4-aminopiperidin-1-yl)phenyl]-N-[(S)-(5-fluoro-2-hydroxyphenyl)-(1H-indol-2-yl)methyl]-5-methylbenzamide?
3-[4-(4-aminopiperidin-1-yl)phenyl]-N-[(S)-(5-fluoro-2-hydroxyphenyl)-(1H-indol-2-yl)methyl]-5-methylbenzamide has a molecular weight of 548.66 g/mol, XLogP of 6.43, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(4-aminopiperidin-1-yl)phenyl]-N-[(S)-(5-fluoro-2-hydroxyphenyl)-(1H-indol-2-yl)methyl]-5-methylbenzamide is sourced from PubChem (CID 166135137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).