(2S)-2-[3-(dibenzylamino)propyl]-4-(3-fluoroanilino)piperidine-1-carboxylic acid

C29H34FN3O2 — CID 68737080

IUPAC(2S)-2-[3-(dibenzylamino)propyl]-4-(3-fluoroanilino)piperidine-1-carboxylic acid
SMILESO=C(O)N1CCC(Nc2cccc(F)c2)C[C@@H]1CCCN(Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C29H34FN3O2/c30-25-13-7-14-26(19-25)31-27-16-18-33(29(34)35)28(20-27)15-8-17-32(21-23-9-3-1-4-10-23)22-24-11-5-2-6-12-24/h1-7,9-14,19,27-28,31H,8,15-18,20-22H2,(H,34,35)/t27?,28-/m0/s1
InChIKeyMRGSGFWILBIQPM-CPRJBALCSA-N
MW475.61 g/mol
LogP6.23
Rot. Bonds10

About (2S)-2-[3-(dibenzylamino)propyl]-4-(3-fluoroanilino)piperidine-1-carboxylic acid

(2S)-2-[3-(dibenzylamino)propyl]-4-(3-fluoroanilino)piperidine-1-carboxylic acid (PubChem CID 68737080) has the molecular formula C29H34FN3O2 and a molecular weight of 475.61 g/mol. Its IUPAC name is (2S)-2-[3-(dibenzylamino)propyl]-4-(3-fluoroanilino)piperidine-1-carboxylic acid.

Molecular Properties

Compound Name(2S)-2-[3-(dibenzylamino)propyl]-4-(3-fluoroanilino)piperidine-1-carboxylic acid
PubChem CID68737080
Molecular FormulaC29H34FN3O2
Molecular Weight475.61 g/mol
Exact Mass475.26
IUPAC Name(2S)-2-[3-(dibenzylamino)propyl]-4-(3-fluoroanilino)piperidine-1-carboxylic acid
SMILESO=C(O)N1CCC(Nc2cccc(F)c2)C[C@@H]1CCCN(Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C29H34FN3O2/c30-25-13-7-14-26(19-25)31-27-16-18-33(29(34)35)28(20-27)15-8-17-32(21-23-9-3-1-4-10-23)22-24-11-5-2-6-12-24/h1-7,9-14,19,27-28,31H,8,15-18,20-22H2,(H,34,35)/t27?,28-/m0/s1
InChIKeyMRGSGFWILBIQPM-CPRJBALCSA-N
XLogP6.23
TPSA55.81 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.61
LogP ≤ 56.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(4S)-2-[3-(dibenzylamino)propyl]-4-(N-(4-fluorophenyl)sulfonylanilino)piperidine-1-carboxylic acid;4-(N-(4-propylphenyl)sulfonylanilino)piperidine-1-carboxylic acid
CID 87564442
(3S)-1-benzyl-N-(3-fluorophenyl)pyrrolidin-3-amine
CID 29080908
(2R)-2-[(3-fluoroanilino)methyl]pyrrolidine-1-carboxylic acid
CID 90464997
(2S)-2-[2-(3-fluorophenyl)ethyl]pyrrolidine-1-carboxylic acid
CID 90117469
(2S,4S)-2-[3-[benzyl(quinolin-4-ylmethyl)amino]propyl]-4-(2-oxo-3H-benzimidazol-1-yl)piperidine-1-carboxylic acid
CID 90782452
2-[2-[benzyl-[(3-methoxyphenyl)methyl]amino]ethyl]-4-(2-oxo-3H-benzimidazol-1-yl)piperidine-1-carboxylic acid
CID 67178879
2-[benzyl-[(1S)-1-cyclopropylethyl]amino]-N-(3-fluorophenyl)acetamide
CID 31996146
2-cyano-4-(3-fluoroanilino)-2-methylpiperidine-1-carboxylic acid
CID 67451439
N-(3-fluorophenyl)-1-[iodo(phenyl)methyl]pyrrolidin-3-amine
CID 69181381
1-(2-aminoethyl)-N-(3-fluorophenyl)piperidin-4-amine
CID 117027556
1-[4-[3-[(dimethylamino)methyl]anilino]piperidin-1-yl]ethanone
CID 43782188
N-(3-fluorophenyl)-1-(3-methylbut-2-enyl)piperidin-4-amine
CID 43762199

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[3-(dibenzylamino)propyl]-4-(3-fluoroanilino)piperidine-1-carboxylic acid?
The IUPAC name of (2S)-2-[3-(dibenzylamino)propyl]-4-(3-fluoroanilino)piperidine-1-carboxylic acid (CID 68737080) is (2S)-2-[3-(dibenzylamino)propyl]-4-(3-fluoroanilino)piperidine-1-carboxylic acid.
What is the SMILES notation for (2S)-2-[3-(dibenzylamino)propyl]-4-(3-fluoroanilino)piperidine-1-carboxylic acid?
The canonical SMILES for (2S)-2-[3-(dibenzylamino)propyl]-4-(3-fluoroanilino)piperidine-1-carboxylic acid is O=C(O)N1CCC(Nc2cccc(F)c2)C[C@@H]1CCCN(Cc1ccccc1)Cc1ccccc1.
What is the InChIKey of (2S)-2-[3-(dibenzylamino)propyl]-4-(3-fluoroanilino)piperidine-1-carboxylic acid?
The InChIKey is MRGSGFWILBIQPM-CPRJBALCSA-N. The full InChI is InChI=1S/C29H34FN3O2/c30-25-13-7-14-26(19-25)31-27-16-18-33(29(34)35)28(20-27)15-8-17-32(21-23-9-3-1-4-10-23)22-24-11-5-2-6-12-24/h1-7,9-14,19,27-28,31H,8,15-18,20-22H2,(H,34,35)/t27?,28-/m0/s1.
What are the key properties of (2S)-2-[3-(dibenzylamino)propyl]-4-(3-fluoroanilino)piperidine-1-carboxylic acid?
(2S)-2-[3-(dibenzylamino)propyl]-4-(3-fluoroanilino)piperidine-1-carboxylic acid has a molecular weight of 475.61 g/mol, XLogP of 6.23, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[3-(dibenzylamino)propyl]-4-(3-fluoroanilino)piperidine-1-carboxylic acid is sourced from PubChem (CID 68737080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).