(2S)-1-[(4-fluorophenyl)methylsulfonyl]-N-[(2S)-3-(4-fluorophenyl)-1-oxo-1-(pyridin-3-ylmethylamino)propan-2-yl]piperidine-2-carboxamide

C28H30F2N4O4S — CID 169192343

IUPAC(2S)-1-[(4-fluorophenyl)methylsulfonyl]-N-[(2S)-3-(4-fluorophenyl)-1-oxo-1-(pyridin-3-ylmethylamino)propan-2-yl]piperidine-2-carboxamide
SMILESO=C(NCc1cccnc1)[C@H](Cc1ccc(F)cc1)NC(=O)[C@@H]1CCCCN1S(=O)(=O)Cc1ccc(F)cc1
InChIInChI=1S/C28H30F2N4O4S/c29-23-10-6-20(7-11-23)16-25(27(35)32-18-22-4-3-14-31-17-22)33-28(36)26-5-1-2-15-34(26)39(37,38)19-21-8-12-24(30)13-9-21/h3-4,6-14,17,25-26H,1-2,5,15-16,18-19H2,(H,32,35)(H,33,36)/t25-,26-/m0/s1
InChIKeyFCUDWGSHVIZNIL-UIOOFZCWSA-N
MW556.64 g/mol
LogP3.09
Rot. Bonds10

About (2S)-1-[(4-fluorophenyl)methylsulfonyl]-N-[(2S)-3-(4-fluorophenyl)-1-oxo-1-(pyridin-3-ylmethylamino)propan-2-yl]piperidine-2-carboxamide

(2S)-1-[(4-fluorophenyl)methylsulfonyl]-N-[(2S)-3-(4-fluorophenyl)-1-oxo-1-(pyridin-3-ylmethylamino)propan-2-yl]piperidine-2-carboxamide (PubChem CID 169192343) has the molecular formula C28H30F2N4O4S and a molecular weight of 556.64 g/mol. Its IUPAC name is (2S)-1-[(4-fluorophenyl)methylsulfonyl]-N-[(2S)-3-(4-fluorophenyl)-1-oxo-1-(pyridin-3-ylmethylamino)propan-2-yl]piperidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-1-[(4-fluorophenyl)methylsulfonyl]-N-[(2S)-3-(4-fluorophenyl)-1-oxo-1-(pyridin-3-ylmethylamino)propan-2-yl]piperidine-2-carboxamide
PubChem CID169192343
Molecular FormulaC28H30F2N4O4S
Molecular Weight556.64 g/mol
Exact Mass556.20
IUPAC Name(2S)-1-[(4-fluorophenyl)methylsulfonyl]-N-[(2S)-3-(4-fluorophenyl)-1-oxo-1-(pyridin-3-ylmethylamino)propan-2-yl]piperidine-2-carboxamide
SMILESO=C(NCc1cccnc1)[C@H](Cc1ccc(F)cc1)NC(=O)[C@@H]1CCCCN1S(=O)(=O)Cc1ccc(F)cc1
InChIInChI=1S/C28H30F2N4O4S/c29-23-10-6-20(7-11-23)16-25(27(35)32-18-22-4-3-14-31-17-22)33-28(36)26-5-1-2-15-34(26)39(37,38)19-21-8-12-24(30)13-9-21/h3-4,6-14,17,25-26H,1-2,5,15-16,18-19H2,(H,32,35)(H,33,36)/t25-,26-/m0/s1
InChIKeyFCUDWGSHVIZNIL-UIOOFZCWSA-N
XLogP3.09
TPSA108.47 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500556.64
LogP ≤ 53.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(4-fluorophenyl)methylsulfonyl]-N-[(2S)-3-(4-fluorophenyl)-1-oxo-1-(pyridin-3-ylmethylamino)propan-2-yl]piperidine-2-carboxamide?
The IUPAC name of (2S)-1-[(4-fluorophenyl)methylsulfonyl]-N-[(2S)-3-(4-fluorophenyl)-1-oxo-1-(pyridin-3-ylmethylamino)propan-2-yl]piperidine-2-carboxamide (CID 169192343) is (2S)-1-[(4-fluorophenyl)methylsulfonyl]-N-[(2S)-3-(4-fluorophenyl)-1-oxo-1-(pyridin-3-ylmethylamino)propan-2-yl]piperidine-2-carboxamide.
What is the SMILES notation for (2S)-1-[(4-fluorophenyl)methylsulfonyl]-N-[(2S)-3-(4-fluorophenyl)-1-oxo-1-(pyridin-3-ylmethylamino)propan-2-yl]piperidine-2-carboxamide?
The canonical SMILES for (2S)-1-[(4-fluorophenyl)methylsulfonyl]-N-[(2S)-3-(4-fluorophenyl)-1-oxo-1-(pyridin-3-ylmethylamino)propan-2-yl]piperidine-2-carboxamide is O=C(NCc1cccnc1)[C@H](Cc1ccc(F)cc1)NC(=O)[C@@H]1CCCCN1S(=O)(=O)Cc1ccc(F)cc1.
What is the InChIKey of (2S)-1-[(4-fluorophenyl)methylsulfonyl]-N-[(2S)-3-(4-fluorophenyl)-1-oxo-1-(pyridin-3-ylmethylamino)propan-2-yl]piperidine-2-carboxamide?
The InChIKey is FCUDWGSHVIZNIL-UIOOFZCWSA-N. The full InChI is InChI=1S/C28H30F2N4O4S/c29-23-10-6-20(7-11-23)16-25(27(35)32-18-22-4-3-14-31-17-22)33-28(36)26-5-1-2-15-34(26)39(37,38)19-21-8-12-24(30)13-9-21/h3-4,6-14,17,25-26H,1-2,5,15-16,18-19H2,(H,32,35)(H,33,36)/t25-,26-/m0/s1.
What are the key properties of (2S)-1-[(4-fluorophenyl)methylsulfonyl]-N-[(2S)-3-(4-fluorophenyl)-1-oxo-1-(pyridin-3-ylmethylamino)propan-2-yl]piperidine-2-carboxamide?
(2S)-1-[(4-fluorophenyl)methylsulfonyl]-N-[(2S)-3-(4-fluorophenyl)-1-oxo-1-(pyridin-3-ylmethylamino)propan-2-yl]piperidine-2-carboxamide has a molecular weight of 556.64 g/mol, XLogP of 3.09, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(4-fluorophenyl)methylsulfonyl]-N-[(2S)-3-(4-fluorophenyl)-1-oxo-1-(pyridin-3-ylmethylamino)propan-2-yl]piperidine-2-carboxamide is sourced from PubChem (CID 169192343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).