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

C34H32F2N4O2 — CID 166135174

IUPAC3-[4-(4-aminopiperidin-1-yl)-2-fluorophenyl]-N-[(R)-(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)cc2F)c1
InChIInChI=1S/C34H32F2N4O2/c1-20-14-22(27-8-7-26(19-29(27)36)40-12-10-25(37)11-13-40)16-23(15-20)34(42)39-33(28-18-24(35)6-9-32(28)41)31-17-21-4-2-3-5-30(21)38-31/h2-9,14-19,25,33,38,41H,10-13,37H2,1H3,(H,39,42)/t33-/m1/s1
InChIKeyBMCKULGLVJVKIC-MGBGTMOVSA-N
MW566.65 g/mol
LogP6.57
Rot. Bonds6

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

3-[4-(4-aminopiperidin-1-yl)-2-fluorophenyl]-N-[(R)-(5-fluoro-2-hydroxyphenyl)-(1H-indol-2-yl)methyl]-5-methylbenzamide (PubChem CID 166135174) has the molecular formula C34H32F2N4O2 and a molecular weight of 566.65 g/mol. Its IUPAC name is 3-[4-(4-aminopiperidin-1-yl)-2-fluorophenyl]-N-[(R)-(5-fluoro-2-hydroxyphenyl)-(1H-indol-2-yl)methyl]-5-methylbenzamide.

Molecular Properties

Compound Name3-[4-(4-aminopiperidin-1-yl)-2-fluorophenyl]-N-[(R)-(5-fluoro-2-hydroxyphenyl)-(1H-indol-2-yl)methyl]-5-methylbenzamide
PubChem CID166135174
Molecular FormulaC34H32F2N4O2
Molecular Weight566.65 g/mol
Exact Mass566.25
IUPAC Name3-[4-(4-aminopiperidin-1-yl)-2-fluorophenyl]-N-[(R)-(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)cc2F)c1
InChIInChI=1S/C34H32F2N4O2/c1-20-14-22(27-8-7-26(19-29(27)36)40-12-10-25(37)11-13-40)16-23(15-20)34(42)39-33(28-18-24(35)6-9-32(28)41)31-17-21-4-2-3-5-30(21)38-31/h2-9,14-19,25,33,38,41H,10-13,37H2,1H3,(H,39,42)/t33-/m1/s1
InChIKeyBMCKULGLVJVKIC-MGBGTMOVSA-N
XLogP6.57
TPSA94.38 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500566.65
LogP ≤ 56.57
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)phenyl]-5-cyano-N-[(R)-(5-fluoro-2-hydroxyphenyl)-(1H-indol-2-yl)methyl]benzamide
CID 166135176
3-[4-(4-aminopiperidin-1-yl)phenyl]-N-[(R)-(5-fluoro-2-hydroxyphenyl)-(1H-indol-2-yl)methyl]-2-methylbenzamide
CID 166135182
3-[5-[4-(dimethylamino)piperidin-1-yl]pyrimidin-2-yl]-N-[(5-fluoro-2-hydroxyphenyl)-(1H-indol-2-yl)methyl]-5-methylbenzamide
CID 167227982
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
N-[(5-fluoro-2-hydroxyphenyl)-(1H-indol-2-yl)methyl]-3-methyl-5-pyridin-2-ylbenzamide
CID 175830700
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
N-[(5-fluoro-2-hydroxyphenyl)-(1H-indol-2-yl)methyl]-6-methyl-4-[2-(1-methylpiperidin-4-yl)ethynyl]pyridine-2-carboxamide
CID 176598919
N-[(5-fluoro-2-hydroxyphenyl)-(1H-indol-2-yl)methyl]-6-methyl-4-[2-(oxolan-2-yl)ethynyl]pyridine-2-carboxamide
CID 176599694
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

Frequently Asked Questions

What is the IUPAC name of 3-[4-(4-aminopiperidin-1-yl)-2-fluorophenyl]-N-[(R)-(5-fluoro-2-hydroxyphenyl)-(1H-indol-2-yl)methyl]-5-methylbenzamide?
The IUPAC name of 3-[4-(4-aminopiperidin-1-yl)-2-fluorophenyl]-N-[(R)-(5-fluoro-2-hydroxyphenyl)-(1H-indol-2-yl)methyl]-5-methylbenzamide (CID 166135174) is 3-[4-(4-aminopiperidin-1-yl)-2-fluorophenyl]-N-[(R)-(5-fluoro-2-hydroxyphenyl)-(1H-indol-2-yl)methyl]-5-methylbenzamide.
What is the SMILES notation for 3-[4-(4-aminopiperidin-1-yl)-2-fluorophenyl]-N-[(R)-(5-fluoro-2-hydroxyphenyl)-(1H-indol-2-yl)methyl]-5-methylbenzamide?
The canonical SMILES for 3-[4-(4-aminopiperidin-1-yl)-2-fluorophenyl]-N-[(R)-(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)cc2F)c1.
What is the InChIKey of 3-[4-(4-aminopiperidin-1-yl)-2-fluorophenyl]-N-[(R)-(5-fluoro-2-hydroxyphenyl)-(1H-indol-2-yl)methyl]-5-methylbenzamide?
The InChIKey is BMCKULGLVJVKIC-MGBGTMOVSA-N. The full InChI is InChI=1S/C34H32F2N4O2/c1-20-14-22(27-8-7-26(19-29(27)36)40-12-10-25(37)11-13-40)16-23(15-20)34(42)39-33(28-18-24(35)6-9-32(28)41)31-17-21-4-2-3-5-30(21)38-31/h2-9,14-19,25,33,38,41H,10-13,37H2,1H3,(H,39,42)/t33-/m1/s1.
What are the key properties of 3-[4-(4-aminopiperidin-1-yl)-2-fluorophenyl]-N-[(R)-(5-fluoro-2-hydroxyphenyl)-(1H-indol-2-yl)methyl]-5-methylbenzamide?
3-[4-(4-aminopiperidin-1-yl)-2-fluorophenyl]-N-[(R)-(5-fluoro-2-hydroxyphenyl)-(1H-indol-2-yl)methyl]-5-methylbenzamide has a molecular weight of 566.65 g/mol, XLogP of 6.57, 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)-2-fluorophenyl]-N-[(R)-(5-fluoro-2-hydroxyphenyl)-(1H-indol-2-yl)methyl]-5-methylbenzamide is sourced from PubChem (CID 166135174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).