(3S)-1-[5-(difluoromethoxy)-3-fluoro-2-pyridinyl]-3-(oxetan-3-yl)-4-[[4-(trifluoromethyl)phenyl]methyl]piperazine-2,5-dione

C21H17F6N3O4 — CID 146465240

IUPAC(3S)-1-[5-(difluoromethoxy)-3-fluoro-2-pyridinyl]-3-(oxetan-3-yl)-4-[[4-(trifluoromethyl)phenyl]methyl]piperazine-2,5-dione
SMILESO=C1[C@H](C2COC2)N(Cc2ccc(C(F)(F)F)cc2)C(=O)CN1c1ncc(OC(F)F)cc1F
InChIInChI=1S/C21H17F6N3O4/c22-15-5-14(34-20(23)24)6-28-18(15)30-8-16(31)29(17(19(30)32)12-9-33-10-12)7-11-1-3-13(4-2-11)21(25,26)27/h1-6,12,17,20H,7-10H2/t17-/m0/s1
InChIKeyAGUVPDXJVPJBGL-KRWDZBQOSA-N
MW489.37 g/mol
LogP3.23
Rot. Bonds6

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

(3S)-1-[5-(difluoromethoxy)-3-fluoro-2-pyridinyl]-3-(oxetan-3-yl)-4-[[4-(trifluoromethyl)phenyl]methyl]piperazine-2,5-dione (PubChem CID 146465240) has the molecular formula C21H17F6N3O4 and a molecular weight of 489.37 g/mol. Its IUPAC name is (3S)-1-[5-(difluoromethoxy)-3-fluoro-2-pyridinyl]-3-(oxetan-3-yl)-4-[[4-(trifluoromethyl)phenyl]methyl]piperazine-2,5-dione.

Molecular Properties

Compound Name(3S)-1-[5-(difluoromethoxy)-3-fluoro-2-pyridinyl]-3-(oxetan-3-yl)-4-[[4-(trifluoromethyl)phenyl]methyl]piperazine-2,5-dione
PubChem CID146465240
Molecular FormulaC21H17F6N3O4
Molecular Weight489.37 g/mol
Exact Mass489.11
IUPAC Name(3S)-1-[5-(difluoromethoxy)-3-fluoro-2-pyridinyl]-3-(oxetan-3-yl)-4-[[4-(trifluoromethyl)phenyl]methyl]piperazine-2,5-dione
SMILESO=C1[C@H](C2COC2)N(Cc2ccc(C(F)(F)F)cc2)C(=O)CN1c1ncc(OC(F)F)cc1F
InChIInChI=1S/C21H17F6N3O4/c22-15-5-14(34-20(23)24)6-28-18(15)30-8-16(31)29(17(19(30)32)12-9-33-10-12)7-11-1-3-13(4-2-11)21(25,26)27/h1-6,12,17,20H,7-10H2/t17-/m0/s1
InChIKeyAGUVPDXJVPJBGL-KRWDZBQOSA-N
XLogP3.23
TPSA71.97 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.37
LogP ≤ 53.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3S)-1-[5-(difluoromethoxy)-3-fluoro-2-pyridinyl]-3-(oxetan-3-yl)-4-[[4-(trifluoromethyl)phenyl]methyl]piperazine-2,5-dione?
The IUPAC name of (3S)-1-[5-(difluoromethoxy)-3-fluoro-2-pyridinyl]-3-(oxetan-3-yl)-4-[[4-(trifluoromethyl)phenyl]methyl]piperazine-2,5-dione (CID 146465240) is (3S)-1-[5-(difluoromethoxy)-3-fluoro-2-pyridinyl]-3-(oxetan-3-yl)-4-[[4-(trifluoromethyl)phenyl]methyl]piperazine-2,5-dione.
What is the SMILES notation for (3S)-1-[5-(difluoromethoxy)-3-fluoro-2-pyridinyl]-3-(oxetan-3-yl)-4-[[4-(trifluoromethyl)phenyl]methyl]piperazine-2,5-dione?
The canonical SMILES for (3S)-1-[5-(difluoromethoxy)-3-fluoro-2-pyridinyl]-3-(oxetan-3-yl)-4-[[4-(trifluoromethyl)phenyl]methyl]piperazine-2,5-dione is O=C1[C@H](C2COC2)N(Cc2ccc(C(F)(F)F)cc2)C(=O)CN1c1ncc(OC(F)F)cc1F.
What is the InChIKey of (3S)-1-[5-(difluoromethoxy)-3-fluoro-2-pyridinyl]-3-(oxetan-3-yl)-4-[[4-(trifluoromethyl)phenyl]methyl]piperazine-2,5-dione?
The InChIKey is AGUVPDXJVPJBGL-KRWDZBQOSA-N. The full InChI is InChI=1S/C21H17F6N3O4/c22-15-5-14(34-20(23)24)6-28-18(15)30-8-16(31)29(17(19(30)32)12-9-33-10-12)7-11-1-3-13(4-2-11)21(25,26)27/h1-6,12,17,20H,7-10H2/t17-/m0/s1.
What are the key properties of (3S)-1-[5-(difluoromethoxy)-3-fluoro-2-pyridinyl]-3-(oxetan-3-yl)-4-[[4-(trifluoromethyl)phenyl]methyl]piperazine-2,5-dione?
(3S)-1-[5-(difluoromethoxy)-3-fluoro-2-pyridinyl]-3-(oxetan-3-yl)-4-[[4-(trifluoromethyl)phenyl]methyl]piperazine-2,5-dione has a molecular weight of 489.37 g/mol, XLogP of 3.23, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[5-(difluoromethoxy)-3-fluoro-2-pyridinyl]-3-(oxetan-3-yl)-4-[[4-(trifluoromethyl)phenyl]methyl]piperazine-2,5-dione is sourced from PubChem (CID 146465240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).