(3S)-1-(5-chloro-3-fluoro-2-pyridinyl)-3-(3-hydroxycyclobutyl)-4-[(4-methylphenyl)methyl]piperazine-2,5-dione

C21H21ClFN3O3 — CID 146465017

IUPAC(3S)-1-(5-chloro-3-fluoro-2-pyridinyl)-3-(3-hydroxycyclobutyl)-4-[(4-methylphenyl)methyl]piperazine-2,5-dione
SMILESCc1ccc(CN2C(=O)CN(c3ncc(Cl)cc3F)C(=O)[C@@H]2C2CC(O)C2)cc1
InChIInChI=1S/C21H21ClFN3O3/c1-12-2-4-13(5-3-12)10-25-18(28)11-26(20-17(23)8-15(22)9-24-20)21(29)19(25)14-6-16(27)7-14/h2-5,8-9,14,16,19,27H,6-7,10-11H2,1H3/t14?,16?,19-/m0/s1
InChIKeyRVKDBFUQAFLGDI-KJXMEXGPSA-N
MW417.87 g/mol
LogP2.70
Rot. Bonds4

About (3S)-1-(5-chloro-3-fluoro-2-pyridinyl)-3-(3-hydroxycyclobutyl)-4-[(4-methylphenyl)methyl]piperazine-2,5-dione

(3S)-1-(5-chloro-3-fluoro-2-pyridinyl)-3-(3-hydroxycyclobutyl)-4-[(4-methylphenyl)methyl]piperazine-2,5-dione (PubChem CID 146465017) has the molecular formula C21H21ClFN3O3 and a molecular weight of 417.87 g/mol. Its IUPAC name is (3S)-1-(5-chloro-3-fluoro-2-pyridinyl)-3-(3-hydroxycyclobutyl)-4-[(4-methylphenyl)methyl]piperazine-2,5-dione.

Molecular Properties

Compound Name(3S)-1-(5-chloro-3-fluoro-2-pyridinyl)-3-(3-hydroxycyclobutyl)-4-[(4-methylphenyl)methyl]piperazine-2,5-dione
PubChem CID146465017
Molecular FormulaC21H21ClFN3O3
Molecular Weight417.87 g/mol
Exact Mass417.13
IUPAC Name(3S)-1-(5-chloro-3-fluoro-2-pyridinyl)-3-(3-hydroxycyclobutyl)-4-[(4-methylphenyl)methyl]piperazine-2,5-dione
SMILESCc1ccc(CN2C(=O)CN(c3ncc(Cl)cc3F)C(=O)[C@@H]2C2CC(O)C2)cc1
InChIInChI=1S/C21H21ClFN3O3/c1-12-2-4-13(5-3-12)10-25-18(28)11-26(20-17(23)8-15(22)9-24-20)21(29)19(25)14-6-16(27)7-14/h2-5,8-9,14,16,19,27H,6-7,10-11H2,1H3/t14?,16?,19-/m0/s1
InChIKeyRVKDBFUQAFLGDI-KJXMEXGPSA-N
XLogP2.70
TPSA73.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.87
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3S)-1-(5-chloro-3-fluoro-2-pyridinyl)-3-(3-hydroxycyclobutyl)-4-[(4-methylphenyl)methyl]piperazine-2,5-dione?
The IUPAC name of (3S)-1-(5-chloro-3-fluoro-2-pyridinyl)-3-(3-hydroxycyclobutyl)-4-[(4-methylphenyl)methyl]piperazine-2,5-dione (CID 146465017) is (3S)-1-(5-chloro-3-fluoro-2-pyridinyl)-3-(3-hydroxycyclobutyl)-4-[(4-methylphenyl)methyl]piperazine-2,5-dione.
What is the SMILES notation for (3S)-1-(5-chloro-3-fluoro-2-pyridinyl)-3-(3-hydroxycyclobutyl)-4-[(4-methylphenyl)methyl]piperazine-2,5-dione?
The canonical SMILES for (3S)-1-(5-chloro-3-fluoro-2-pyridinyl)-3-(3-hydroxycyclobutyl)-4-[(4-methylphenyl)methyl]piperazine-2,5-dione is Cc1ccc(CN2C(=O)CN(c3ncc(Cl)cc3F)C(=O)[C@@H]2C2CC(O)C2)cc1.
What is the InChIKey of (3S)-1-(5-chloro-3-fluoro-2-pyridinyl)-3-(3-hydroxycyclobutyl)-4-[(4-methylphenyl)methyl]piperazine-2,5-dione?
The InChIKey is RVKDBFUQAFLGDI-KJXMEXGPSA-N. The full InChI is InChI=1S/C21H21ClFN3O3/c1-12-2-4-13(5-3-12)10-25-18(28)11-26(20-17(23)8-15(22)9-24-20)21(29)19(25)14-6-16(27)7-14/h2-5,8-9,14,16,19,27H,6-7,10-11H2,1H3/t14?,16?,19-/m0/s1.
What are the key properties of (3S)-1-(5-chloro-3-fluoro-2-pyridinyl)-3-(3-hydroxycyclobutyl)-4-[(4-methylphenyl)methyl]piperazine-2,5-dione?
(3S)-1-(5-chloro-3-fluoro-2-pyridinyl)-3-(3-hydroxycyclobutyl)-4-[(4-methylphenyl)methyl]piperazine-2,5-dione has a molecular weight of 417.87 g/mol, XLogP of 2.70, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-(5-chloro-3-fluoro-2-pyridinyl)-3-(3-hydroxycyclobutyl)-4-[(4-methylphenyl)methyl]piperazine-2,5-dione is sourced from PubChem (CID 146465017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).