benzyl (2S,4R)-4-(3-fluoroanilino)-4-[(3-fluorophenyl)carbamoyl]-2-methylpiperidine-1-carboxylate

C27H27F2N3O3 — CID 135030545

IUPACbenzyl (2S,4R)-4-(3-fluoroanilino)-4-[(3-fluorophenyl)carbamoyl]-2-methylpiperidine-1-carboxylate
SMILESC[C@H]1C[C@@](Nc2cccc(F)c2)(C(=O)Nc2cccc(F)c2)CCN1C(=O)OCc1ccccc1
InChIInChI=1S/C27H27F2N3O3/c1-19-17-27(31-24-12-6-10-22(29)16-24,25(33)30-23-11-5-9-21(28)15-23)13-14-32(19)26(34)35-18-20-7-3-2-4-8-20/h2-12,15-16,19,31H,13-14,17-18H2,1H3,(H,30,33)/t19-,27+/m0/s1
InChIKeyBVQSOZFNECHNFK-UZTOHYMASA-N
MW479.53 g/mol
LogP5.58
Rot. Bonds6

About benzyl (2S,4R)-4-(3-fluoroanilino)-4-[(3-fluorophenyl)carbamoyl]-2-methylpiperidine-1-carboxylate

benzyl (2S,4R)-4-(3-fluoroanilino)-4-[(3-fluorophenyl)carbamoyl]-2-methylpiperidine-1-carboxylate (PubChem CID 135030545) has the molecular formula C27H27F2N3O3 and a molecular weight of 479.53 g/mol. Its IUPAC name is benzyl (2S,4R)-4-(3-fluoroanilino)-4-[(3-fluorophenyl)carbamoyl]-2-methylpiperidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl (2S,4R)-4-(3-fluoroanilino)-4-[(3-fluorophenyl)carbamoyl]-2-methylpiperidine-1-carboxylate
PubChem CID135030545
Molecular FormulaC27H27F2N3O3
Molecular Weight479.53 g/mol
Exact Mass479.20
IUPAC Namebenzyl (2S,4R)-4-(3-fluoroanilino)-4-[(3-fluorophenyl)carbamoyl]-2-methylpiperidine-1-carboxylate
SMILESC[C@H]1C[C@@](Nc2cccc(F)c2)(C(=O)Nc2cccc(F)c2)CCN1C(=O)OCc1ccccc1
InChIInChI=1S/C27H27F2N3O3/c1-19-17-27(31-24-12-6-10-22(29)16-24,25(33)30-23-11-5-9-21(28)15-23)13-14-32(19)26(34)35-18-20-7-3-2-4-8-20/h2-12,15-16,19,31H,13-14,17-18H2,1H3,(H,30,33)/t19-,27+/m0/s1
InChIKeyBVQSOZFNECHNFK-UZTOHYMASA-N
XLogP5.58
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.53
LogP ≤ 55.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze benzyl (2S,4R)-4-(3-fluoroanilino)-4-[(3-fluorophenyl)carbamoyl]-2-methylpiperidine-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of benzyl (2S,4R)-4-(3-fluoroanilino)-4-[(3-fluorophenyl)carbamoyl]-2-methylpiperidine-1-carboxylate?
The IUPAC name of benzyl (2S,4R)-4-(3-fluoroanilino)-4-[(3-fluorophenyl)carbamoyl]-2-methylpiperidine-1-carboxylate (CID 135030545) is benzyl (2S,4R)-4-(3-fluoroanilino)-4-[(3-fluorophenyl)carbamoyl]-2-methylpiperidine-1-carboxylate.
What is the SMILES notation for benzyl (2S,4R)-4-(3-fluoroanilino)-4-[(3-fluorophenyl)carbamoyl]-2-methylpiperidine-1-carboxylate?
The canonical SMILES for benzyl (2S,4R)-4-(3-fluoroanilino)-4-[(3-fluorophenyl)carbamoyl]-2-methylpiperidine-1-carboxylate is C[C@H]1C[C@@](Nc2cccc(F)c2)(C(=O)Nc2cccc(F)c2)CCN1C(=O)OCc1ccccc1.
What is the InChIKey of benzyl (2S,4R)-4-(3-fluoroanilino)-4-[(3-fluorophenyl)carbamoyl]-2-methylpiperidine-1-carboxylate?
The InChIKey is BVQSOZFNECHNFK-UZTOHYMASA-N. The full InChI is InChI=1S/C27H27F2N3O3/c1-19-17-27(31-24-12-6-10-22(29)16-24,25(33)30-23-11-5-9-21(28)15-23)13-14-32(19)26(34)35-18-20-7-3-2-4-8-20/h2-12,15-16,19,31H,13-14,17-18H2,1H3,(H,30,33)/t19-,27+/m0/s1.
What are the key properties of benzyl (2S,4R)-4-(3-fluoroanilino)-4-[(3-fluorophenyl)carbamoyl]-2-methylpiperidine-1-carboxylate?
benzyl (2S,4R)-4-(3-fluoroanilino)-4-[(3-fluorophenyl)carbamoyl]-2-methylpiperidine-1-carboxylate has a molecular weight of 479.53 g/mol, XLogP of 5.58, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2S,4R)-4-(3-fluoroanilino)-4-[(3-fluorophenyl)carbamoyl]-2-methylpiperidine-1-carboxylate is sourced from PubChem (CID 135030545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).