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

C27H28F2N4O4S — CID 169192352

IUPAC(2S)-1-[(4-fluorophenyl)methylsulfonyl]-N-[(1S)-1-(4-fluorophenyl)-2-oxo-2-(pyridin-3-ylmethylamino)ethyl]piperidine-2-carboxamide
SMILESO=C(NCc1cccnc1)[C@@H](NC(=O)[C@@H]1CCCCN1S(=O)(=O)Cc1ccc(F)cc1)c1ccc(F)cc1
InChIInChI=1S/C27H28F2N4O4S/c28-22-10-6-19(7-11-22)18-38(36,37)33-15-2-1-5-24(33)26(34)32-25(21-8-12-23(29)13-9-21)27(35)31-17-20-4-3-14-30-16-20/h3-4,6-14,16,24-25H,1-2,5,15,17-18H2,(H,31,35)(H,32,34)/t24-,25-/m0/s1
InChIKeyQGJAXSZQNHNGHU-DQEYMECFSA-N
MW542.61 g/mol
LogP3.22
Rot. Bonds9

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

(2S)-1-[(4-fluorophenyl)methylsulfonyl]-N-[(1S)-1-(4-fluorophenyl)-2-oxo-2-(pyridin-3-ylmethylamino)ethyl]piperidine-2-carboxamide (PubChem CID 169192352) has the molecular formula C27H28F2N4O4S and a molecular weight of 542.61 g/mol. Its IUPAC name is (2S)-1-[(4-fluorophenyl)methylsulfonyl]-N-[(1S)-1-(4-fluorophenyl)-2-oxo-2-(pyridin-3-ylmethylamino)ethyl]piperidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-1-[(4-fluorophenyl)methylsulfonyl]-N-[(1S)-1-(4-fluorophenyl)-2-oxo-2-(pyridin-3-ylmethylamino)ethyl]piperidine-2-carboxamide
PubChem CID169192352
Molecular FormulaC27H28F2N4O4S
Molecular Weight542.61 g/mol
Exact Mass542.18
IUPAC Name(2S)-1-[(4-fluorophenyl)methylsulfonyl]-N-[(1S)-1-(4-fluorophenyl)-2-oxo-2-(pyridin-3-ylmethylamino)ethyl]piperidine-2-carboxamide
SMILESO=C(NCc1cccnc1)[C@@H](NC(=O)[C@@H]1CCCCN1S(=O)(=O)Cc1ccc(F)cc1)c1ccc(F)cc1
InChIInChI=1S/C27H28F2N4O4S/c28-22-10-6-19(7-11-22)18-38(36,37)33-15-2-1-5-24(33)26(34)32-25(21-8-12-23(29)13-9-21)27(35)31-17-20-4-3-14-30-16-20/h3-4,6-14,16,24-25H,1-2,5,15,17-18H2,(H,31,35)(H,32,34)/t24-,25-/m0/s1
InChIKeyQGJAXSZQNHNGHU-DQEYMECFSA-N
XLogP3.22
TPSA108.47 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500542.61
LogP ≤ 53.22
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-[(1S)-1-(4-fluorophenyl)-2-oxo-2-(pyridin-3-ylmethylamino)ethyl]piperidine-2-carboxamide?
The IUPAC name of (2S)-1-[(4-fluorophenyl)methylsulfonyl]-N-[(1S)-1-(4-fluorophenyl)-2-oxo-2-(pyridin-3-ylmethylamino)ethyl]piperidine-2-carboxamide (CID 169192352) is (2S)-1-[(4-fluorophenyl)methylsulfonyl]-N-[(1S)-1-(4-fluorophenyl)-2-oxo-2-(pyridin-3-ylmethylamino)ethyl]piperidine-2-carboxamide.
What is the SMILES notation for (2S)-1-[(4-fluorophenyl)methylsulfonyl]-N-[(1S)-1-(4-fluorophenyl)-2-oxo-2-(pyridin-3-ylmethylamino)ethyl]piperidine-2-carboxamide?
The canonical SMILES for (2S)-1-[(4-fluorophenyl)methylsulfonyl]-N-[(1S)-1-(4-fluorophenyl)-2-oxo-2-(pyridin-3-ylmethylamino)ethyl]piperidine-2-carboxamide is O=C(NCc1cccnc1)[C@@H](NC(=O)[C@@H]1CCCCN1S(=O)(=O)Cc1ccc(F)cc1)c1ccc(F)cc1.
What is the InChIKey of (2S)-1-[(4-fluorophenyl)methylsulfonyl]-N-[(1S)-1-(4-fluorophenyl)-2-oxo-2-(pyridin-3-ylmethylamino)ethyl]piperidine-2-carboxamide?
The InChIKey is QGJAXSZQNHNGHU-DQEYMECFSA-N. The full InChI is InChI=1S/C27H28F2N4O4S/c28-22-10-6-19(7-11-22)18-38(36,37)33-15-2-1-5-24(33)26(34)32-25(21-8-12-23(29)13-9-21)27(35)31-17-20-4-3-14-30-16-20/h3-4,6-14,16,24-25H,1-2,5,15,17-18H2,(H,31,35)(H,32,34)/t24-,25-/m0/s1.
What are the key properties of (2S)-1-[(4-fluorophenyl)methylsulfonyl]-N-[(1S)-1-(4-fluorophenyl)-2-oxo-2-(pyridin-3-ylmethylamino)ethyl]piperidine-2-carboxamide?
(2S)-1-[(4-fluorophenyl)methylsulfonyl]-N-[(1S)-1-(4-fluorophenyl)-2-oxo-2-(pyridin-3-ylmethylamino)ethyl]piperidine-2-carboxamide has a molecular weight of 542.61 g/mol, XLogP of 3.22, 9 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-[(1S)-1-(4-fluorophenyl)-2-oxo-2-(pyridin-3-ylmethylamino)ethyl]piperidine-2-carboxamide is sourced from PubChem (CID 169192352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).