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

C34H33FN4O2 — CID 166135182

IUPAC3-[4-(4-aminopiperidin-1-yl)phenyl]-N-[(R)-(5-fluoro-2-hydroxyphenyl)-(1H-indol-2-yl)methyl]-2-methylbenzamide
SMILESCc1c(C(=O)N[C@@H](c2cc3ccccc3[nH]2)c2cc(F)ccc2O)cccc1-c1ccc(N2CCC(N)CC2)cc1
InChIInChI=1S/C34H33FN4O2/c1-21-27(22-9-12-26(13-10-22)39-17-15-25(36)16-18-39)6-4-7-28(21)34(41)38-33(29-20-24(35)11-14-32(29)40)31-19-23-5-2-3-8-30(23)37-31/h2-14,19-20,25,33,37,40H,15-18,36H2,1H3,(H,38,41)/t33-/m1/s1
InChIKeyXQXGBTZLFLSXLL-MGBGTMOVSA-N
MW548.66 g/mol
LogP6.43
Rot. Bonds6

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

3-[4-(4-aminopiperidin-1-yl)phenyl]-N-[(R)-(5-fluoro-2-hydroxyphenyl)-(1H-indol-2-yl)methyl]-2-methylbenzamide (PubChem CID 166135182) 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-[(R)-(5-fluoro-2-hydroxyphenyl)-(1H-indol-2-yl)methyl]-2-methylbenzamide.

Molecular Properties

Compound Name3-[4-(4-aminopiperidin-1-yl)phenyl]-N-[(R)-(5-fluoro-2-hydroxyphenyl)-(1H-indol-2-yl)methyl]-2-methylbenzamide
PubChem CID166135182
Molecular FormulaC34H33FN4O2
Molecular Weight548.66 g/mol
Exact Mass548.26
IUPAC Name3-[4-(4-aminopiperidin-1-yl)phenyl]-N-[(R)-(5-fluoro-2-hydroxyphenyl)-(1H-indol-2-yl)methyl]-2-methylbenzamide
SMILESCc1c(C(=O)N[C@@H](c2cc3ccccc3[nH]2)c2cc(F)ccc2O)cccc1-c1ccc(N2CCC(N)CC2)cc1
InChIInChI=1S/C34H33FN4O2/c1-21-27(22-9-12-26(13-10-22)39-17-15-25(36)16-18-39)6-4-7-28(21)34(41)38-33(29-20-24(35)11-14-32(29)40)31-19-23-5-2-3-8-30(23)37-31/h2-14,19-20,25,33,37,40H,15-18,36H2,1H3,(H,38,41)/t33-/m1/s1
InChIKeyXQXGBTZLFLSXLL-MGBGTMOVSA-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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Related Compounds

3-[4-(4-aminopiperidin-1-yl)phenyl]-N-[(S)-(5-fluoro-2-hydroxyphenyl)-(1H-indol-2-yl)methyl]-5-methylbenzamide
CID 166135137
3-[4-(4-aminopiperidin-1-yl)phenyl]-N-[(5-fluoro-2-hydroxyphenyl)-(1H-indol-2-yl)methyl]-5-propan-2-ylbenzamide
CID 174228039
3-[4-(4-aminopiperidin-1-yl)phenyl]-N-[(R)-(5-fluoro-2-hydroxyphenyl)-(1H-indol-2-yl)methyl]-5-methylsulfanylbenzamide
CID 166135166
3-[4-(4-aminopiperidin-1-yl)-2-fluorophenyl]-N-[(R)-(5-fluoro-2-hydroxyphenyl)-(1H-indol-2-yl)methyl]-5-methylbenzamide
CID 166135174
3-[4-(4-aminopiperidin-1-yl)phenyl]-5-cyano-N-[(R)-(5-fluoro-2-hydroxyphenyl)-(1H-indol-2-yl)methyl]benzamide
CID 166135176
3-[5-[4-(dimethylamino)piperidin-1-yl]pyrimidin-2-yl]-N-[(5-fluoro-2-hydroxyphenyl)-(1H-indol-2-yl)methyl]-5-methylbenzamide
CID 167227982
N-[(R)-(5-fluoro-2-hydroxyphenyl)-(1H-indol-2-yl)methyl]-5-[4-(1-methylpiperidin-4-yl)phenyl]-1,3-thiazole-2-carboxamide
CID 176598881
3-[5-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]pyrimidin-2-yl]-N-[(R)-(5-fluoro-2-hydroxyphenyl)-(1H-indol-2-yl)methyl]-5-methylbenzamide
CID 166135175
tert-butyl 4-[2-[3-[[(R)-(5-fluoro-2-hydroxyphenyl)-(1H-indol-2-yl)methyl]carbamoyl]-5-methylphenyl]pyrimidin-5-yl]piperazine-1-carboxylate
CID 166135133
tert-butyl N-[1-[4-[3-[[(R)-(5-fluoro-2-methoxyphenyl)-(1H-indol-2-yl)methyl]carbamoyl]phenyl]phenyl]piperidin-4-yl]carbamate
CID 156901085
tert-butyl 4-[1-[4-[3-[[(5-fluoro-2-methoxyphenyl)-(1H-indol-2-yl)methyl]carbamoyl]phenyl]phenyl]piperidin-4-yl]piperazine-1-carboxylate
CID 175250829
N-[(5-fluoro-2-hydroxyphenyl)-(1H-indol-2-yl)methyl]-3-methyl-5-pyridin-2-ylbenzamide
CID 175830700

Frequently Asked Questions

What is the IUPAC name of 3-[4-(4-aminopiperidin-1-yl)phenyl]-N-[(R)-(5-fluoro-2-hydroxyphenyl)-(1H-indol-2-yl)methyl]-2-methylbenzamide?
The IUPAC name of 3-[4-(4-aminopiperidin-1-yl)phenyl]-N-[(R)-(5-fluoro-2-hydroxyphenyl)-(1H-indol-2-yl)methyl]-2-methylbenzamide (CID 166135182) is 3-[4-(4-aminopiperidin-1-yl)phenyl]-N-[(R)-(5-fluoro-2-hydroxyphenyl)-(1H-indol-2-yl)methyl]-2-methylbenzamide.
What is the SMILES notation for 3-[4-(4-aminopiperidin-1-yl)phenyl]-N-[(R)-(5-fluoro-2-hydroxyphenyl)-(1H-indol-2-yl)methyl]-2-methylbenzamide?
The canonical SMILES for 3-[4-(4-aminopiperidin-1-yl)phenyl]-N-[(R)-(5-fluoro-2-hydroxyphenyl)-(1H-indol-2-yl)methyl]-2-methylbenzamide is Cc1c(C(=O)N[C@@H](c2cc3ccccc3[nH]2)c2cc(F)ccc2O)cccc1-c1ccc(N2CCC(N)CC2)cc1.
What is the InChIKey of 3-[4-(4-aminopiperidin-1-yl)phenyl]-N-[(R)-(5-fluoro-2-hydroxyphenyl)-(1H-indol-2-yl)methyl]-2-methylbenzamide?
The InChIKey is XQXGBTZLFLSXLL-MGBGTMOVSA-N. The full InChI is InChI=1S/C34H33FN4O2/c1-21-27(22-9-12-26(13-10-22)39-17-15-25(36)16-18-39)6-4-7-28(21)34(41)38-33(29-20-24(35)11-14-32(29)40)31-19-23-5-2-3-8-30(23)37-31/h2-14,19-20,25,33,37,40H,15-18,36H2,1H3,(H,38,41)/t33-/m1/s1.
What are the key properties of 3-[4-(4-aminopiperidin-1-yl)phenyl]-N-[(R)-(5-fluoro-2-hydroxyphenyl)-(1H-indol-2-yl)methyl]-2-methylbenzamide?
3-[4-(4-aminopiperidin-1-yl)phenyl]-N-[(R)-(5-fluoro-2-hydroxyphenyl)-(1H-indol-2-yl)methyl]-2-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-[(R)-(5-fluoro-2-hydroxyphenyl)-(1H-indol-2-yl)methyl]-2-methylbenzamide is sourced from PubChem (CID 166135182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).