(3S,6S)-1-(3-fluoro-5-methyl-2-pyridinyl)-3-(hydroxymethyl)-6-methyl-4-[[4-(trifluoromethyl)phenyl]methyl]piperazine-2,5-dione

C20H19F4N3O3 — CID 167552497

IUPAC(3S,6S)-1-(3-fluoro-5-methyl-2-pyridinyl)-3-(hydroxymethyl)-6-methyl-4-[[4-(trifluoromethyl)phenyl]methyl]piperazine-2,5-dione
SMILESCc1cnc(N2C(=O)[C@H](CO)N(Cc3ccc(C(F)(F)F)cc3)C(=O)[C@@H]2C)c(F)c1
InChIInChI=1S/C20H19F4N3O3/c1-11-7-15(21)17(25-8-11)27-12(2)18(29)26(16(10-28)19(27)30)9-13-3-5-14(6-4-13)20(22,23)24/h3-8,12,16,28H,9-10H2,1-2H3/t12-,16-/m0/s1
InChIKeyCOYILQMDFOILRL-LRDDRELGSA-N
MW425.38 g/mol
LogP2.67
Rot. Bonds4

About (3S,6S)-1-(3-fluoro-5-methyl-2-pyridinyl)-3-(hydroxymethyl)-6-methyl-4-[[4-(trifluoromethyl)phenyl]methyl]piperazine-2,5-dione

(3S,6S)-1-(3-fluoro-5-methyl-2-pyridinyl)-3-(hydroxymethyl)-6-methyl-4-[[4-(trifluoromethyl)phenyl]methyl]piperazine-2,5-dione (PubChem CID 167552497) has the molecular formula C20H19F4N3O3 and a molecular weight of 425.38 g/mol. Its IUPAC name is (3S,6S)-1-(3-fluoro-5-methyl-2-pyridinyl)-3-(hydroxymethyl)-6-methyl-4-[[4-(trifluoromethyl)phenyl]methyl]piperazine-2,5-dione.

Molecular Properties

Compound Name(3S,6S)-1-(3-fluoro-5-methyl-2-pyridinyl)-3-(hydroxymethyl)-6-methyl-4-[[4-(trifluoromethyl)phenyl]methyl]piperazine-2,5-dione
PubChem CID167552497
Molecular FormulaC20H19F4N3O3
Molecular Weight425.38 g/mol
Exact Mass425.14
IUPAC Name(3S,6S)-1-(3-fluoro-5-methyl-2-pyridinyl)-3-(hydroxymethyl)-6-methyl-4-[[4-(trifluoromethyl)phenyl]methyl]piperazine-2,5-dione
SMILESCc1cnc(N2C(=O)[C@H](CO)N(Cc3ccc(C(F)(F)F)cc3)C(=O)[C@@H]2C)c(F)c1
InChIInChI=1S/C20H19F4N3O3/c1-11-7-15(21)17(25-8-11)27-12(2)18(29)26(16(10-28)19(27)30)9-13-3-5-14(6-4-13)20(22,23)24/h3-8,12,16,28H,9-10H2,1-2H3/t12-,16-/m0/s1
InChIKeyCOYILQMDFOILRL-LRDDRELGSA-N
XLogP2.67
TPSA73.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.38
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(3S)-1-(3-fluoro-5-methyl-2-pyridinyl)-3-(2-methylsulfonylethyl)-4-[[4-(trifluoromethyl)phenyl]methyl]piperazine-2,5-dione
CID 167558282
1-(5-chloro-3-fluoro-2-pyridinyl)-4-[[4-(1,1-difluoroethyl)phenyl]methyl]-3-(hydroxymethyl)piperazine-2,5-dione
CID 167671093
1-(5-chloro-3-fluoro-2-pyridinyl)-4-[(4-chlorophenyl)methyl]-3-(hydroxymethyl)piperazine-2,5-dione
CID 146465125
8-(3-fluoro-5-methyl-2-pyridinyl)-5-[[4-(trifluoromethyl)phenyl]methyl]-2-oxa-5,8-diazaspiro[3.5]nonane-6,9-dione
CID 167632049
(3S)-1-(5-chloro-3-fluoro-2-pyridinyl)-3-methyl-4-[(4-methylphenyl)methyl]piperazine-2,5-dione
CID 167201777
1-(4-chloro-2-fluorophenyl)-3-methyl-4-[[4-(trifluoromethyl)phenyl]methyl]piperazine-2,5-dione
CID 146465270
(6R)-4-(5-chloro-3-fluoro-2-pyridinyl)-5-hydroxy-6-[(1S)-1-hydroxyethyl]-1-[[4-(trifluoromethyl)phenyl]methyl]piperazin-2-one
CID 146493428
1-(5-bromo-3-fluoro-2-pyridinyl)-3-(3-methoxycyclobutyl)-4-[[4-(trifluoromethyl)phenyl]methyl]piperazine-2,5-dione
CID 146464994
1-(5-chloro-3-fluoro-2-pyridinyl)-3-(oxan-4-yl)-4-[[4-(trifluoromethyl)phenyl]methyl]piperazine-2,5-dione
CID 146465230
(3S)-1-(5-chloro-3-fluoro-2-pyridinyl)-4-[[4-(1,1-difluoroethyl)phenyl]methyl]-3-(oxetan-3-yl)piperazine-2,5-dione
CID 167667540
methyl 4-[4-(5-chloro-3-fluoro-2-pyridinyl)-3,6-dioxo-1-[[4-(trifluoromethyl)phenyl]methyl]piperazin-2-yl]bicyclo[2.1.1]hexane-2-carboxylate
CID 146435177
5-(hydroxymethyl)-4-[[4-(trifluoromethyl)phenyl]methyl]morpholin-3-one
CID 115102815

Frequently Asked Questions

What is the IUPAC name of (3S,6S)-1-(3-fluoro-5-methyl-2-pyridinyl)-3-(hydroxymethyl)-6-methyl-4-[[4-(trifluoromethyl)phenyl]methyl]piperazine-2,5-dione?
The IUPAC name of (3S,6S)-1-(3-fluoro-5-methyl-2-pyridinyl)-3-(hydroxymethyl)-6-methyl-4-[[4-(trifluoromethyl)phenyl]methyl]piperazine-2,5-dione (CID 167552497) is (3S,6S)-1-(3-fluoro-5-methyl-2-pyridinyl)-3-(hydroxymethyl)-6-methyl-4-[[4-(trifluoromethyl)phenyl]methyl]piperazine-2,5-dione.
What is the SMILES notation for (3S,6S)-1-(3-fluoro-5-methyl-2-pyridinyl)-3-(hydroxymethyl)-6-methyl-4-[[4-(trifluoromethyl)phenyl]methyl]piperazine-2,5-dione?
The canonical SMILES for (3S,6S)-1-(3-fluoro-5-methyl-2-pyridinyl)-3-(hydroxymethyl)-6-methyl-4-[[4-(trifluoromethyl)phenyl]methyl]piperazine-2,5-dione is Cc1cnc(N2C(=O)[C@H](CO)N(Cc3ccc(C(F)(F)F)cc3)C(=O)[C@@H]2C)c(F)c1.
What is the InChIKey of (3S,6S)-1-(3-fluoro-5-methyl-2-pyridinyl)-3-(hydroxymethyl)-6-methyl-4-[[4-(trifluoromethyl)phenyl]methyl]piperazine-2,5-dione?
The InChIKey is COYILQMDFOILRL-LRDDRELGSA-N. The full InChI is InChI=1S/C20H19F4N3O3/c1-11-7-15(21)17(25-8-11)27-12(2)18(29)26(16(10-28)19(27)30)9-13-3-5-14(6-4-13)20(22,23)24/h3-8,12,16,28H,9-10H2,1-2H3/t12-,16-/m0/s1.
What are the key properties of (3S,6S)-1-(3-fluoro-5-methyl-2-pyridinyl)-3-(hydroxymethyl)-6-methyl-4-[[4-(trifluoromethyl)phenyl]methyl]piperazine-2,5-dione?
(3S,6S)-1-(3-fluoro-5-methyl-2-pyridinyl)-3-(hydroxymethyl)-6-methyl-4-[[4-(trifluoromethyl)phenyl]methyl]piperazine-2,5-dione has a molecular weight of 425.38 g/mol, XLogP of 2.67, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,6S)-1-(3-fluoro-5-methyl-2-pyridinyl)-3-(hydroxymethyl)-6-methyl-4-[[4-(trifluoromethyl)phenyl]methyl]piperazine-2,5-dione is sourced from PubChem (CID 167552497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).