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

C18H17ClFN3O2 — CID 167201777

IUPAC(3S)-1-(5-chloro-3-fluoro-2-pyridinyl)-3-methyl-4-[(4-methylphenyl)methyl]piperazine-2,5-dione
SMILESCc1ccc(CN2C(=O)CN(c3ncc(Cl)cc3F)C(=O)[C@@H]2C)cc1
InChIInChI=1S/C18H17ClFN3O2/c1-11-3-5-13(6-4-11)9-22-12(2)18(25)23(10-16(22)24)17-15(20)7-14(19)8-21-17/h3-8,12H,9-10H2,1-2H3/t12-/m0/s1
InChIKeyUQDPUPGHFIFJLC-LBPRGKRZSA-N
MW361.80 g/mol
LogP2.95
Rot. Bonds3

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

(3S)-1-(5-chloro-3-fluoro-2-pyridinyl)-3-methyl-4-[(4-methylphenyl)methyl]piperazine-2,5-dione (PubChem CID 167201777) has the molecular formula C18H17ClFN3O2 and a molecular weight of 361.80 g/mol. Its IUPAC name is (3S)-1-(5-chloro-3-fluoro-2-pyridinyl)-3-methyl-4-[(4-methylphenyl)methyl]piperazine-2,5-dione.

Molecular Properties

Compound Name(3S)-1-(5-chloro-3-fluoro-2-pyridinyl)-3-methyl-4-[(4-methylphenyl)methyl]piperazine-2,5-dione
PubChem CID167201777
Molecular FormulaC18H17ClFN3O2
Molecular Weight361.80 g/mol
Exact Mass361.10
IUPAC Name(3S)-1-(5-chloro-3-fluoro-2-pyridinyl)-3-methyl-4-[(4-methylphenyl)methyl]piperazine-2,5-dione
SMILESCc1ccc(CN2C(=O)CN(c3ncc(Cl)cc3F)C(=O)[C@@H]2C)cc1
InChIInChI=1S/C18H17ClFN3O2/c1-11-3-5-13(6-4-11)9-22-12(2)18(25)23(10-16(22)24)17-15(20)7-14(19)8-21-17/h3-8,12H,9-10H2,1-2H3/t12-/m0/s1
InChIKeyUQDPUPGHFIFJLC-LBPRGKRZSA-N
XLogP2.95
TPSA53.51 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.80
LogP ≤ 52.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3S)-1-(5-chloro-3-fluoro-2-pyridinyl)-3-methyl-4-[(4-methylphenyl)methyl]piperazine-2,5-dione?
The IUPAC name of (3S)-1-(5-chloro-3-fluoro-2-pyridinyl)-3-methyl-4-[(4-methylphenyl)methyl]piperazine-2,5-dione (CID 167201777) is (3S)-1-(5-chloro-3-fluoro-2-pyridinyl)-3-methyl-4-[(4-methylphenyl)methyl]piperazine-2,5-dione.
What is the SMILES notation for (3S)-1-(5-chloro-3-fluoro-2-pyridinyl)-3-methyl-4-[(4-methylphenyl)methyl]piperazine-2,5-dione?
The canonical SMILES for (3S)-1-(5-chloro-3-fluoro-2-pyridinyl)-3-methyl-4-[(4-methylphenyl)methyl]piperazine-2,5-dione is Cc1ccc(CN2C(=O)CN(c3ncc(Cl)cc3F)C(=O)[C@@H]2C)cc1.
What is the InChIKey of (3S)-1-(5-chloro-3-fluoro-2-pyridinyl)-3-methyl-4-[(4-methylphenyl)methyl]piperazine-2,5-dione?
The InChIKey is UQDPUPGHFIFJLC-LBPRGKRZSA-N. The full InChI is InChI=1S/C18H17ClFN3O2/c1-11-3-5-13(6-4-11)9-22-12(2)18(25)23(10-16(22)24)17-15(20)7-14(19)8-21-17/h3-8,12H,9-10H2,1-2H3/t12-/m0/s1.
What are the key properties of (3S)-1-(5-chloro-3-fluoro-2-pyridinyl)-3-methyl-4-[(4-methylphenyl)methyl]piperazine-2,5-dione?
(3S)-1-(5-chloro-3-fluoro-2-pyridinyl)-3-methyl-4-[(4-methylphenyl)methyl]piperazine-2,5-dione has a molecular weight of 361.80 g/mol, XLogP of 2.95, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-(5-chloro-3-fluoro-2-pyridinyl)-3-methyl-4-[(4-methylphenyl)methyl]piperazine-2,5-dione is sourced from PubChem (CID 167201777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).