(3S)-4-[(4-chlorocyclohexyl)methyl]-1-(5-chloro-3-fluoropiperidin-2-yl)-3-(oxetan-3-yl)piperazine-2,5-dione

C19H28Cl2FN3O3 — CID 153473331

IUPAC(3S)-4-[(4-chlorocyclohexyl)methyl]-1-(5-chloro-3-fluoropiperidin-2-yl)-3-(oxetan-3-yl)piperazine-2,5-dione
SMILESO=C1[C@H](C2COC2)N(CC2CCC(Cl)CC2)C(=O)CN1C1NCC(Cl)CC1F
InChIInChI=1S/C19H28Cl2FN3O3/c20-13-3-1-11(2-4-13)7-24-16(26)8-25(18-15(22)5-14(21)6-23-18)19(27)17(24)12-9-28-10-12/h11-15,17-18,23H,1-10H2/t11?,13?,14?,15?,17-,18?/m0/s1
InChIKeyYWZSKSCOWAXTKK-HOHUYIJVSA-N
MW436.36 g/mol
LogP1.73
Rot. Bonds4

About (3S)-4-[(4-chlorocyclohexyl)methyl]-1-(5-chloro-3-fluoropiperidin-2-yl)-3-(oxetan-3-yl)piperazine-2,5-dione

(3S)-4-[(4-chlorocyclohexyl)methyl]-1-(5-chloro-3-fluoropiperidin-2-yl)-3-(oxetan-3-yl)piperazine-2,5-dione (PubChem CID 153473331) has the molecular formula C19H28Cl2FN3O3 and a molecular weight of 436.36 g/mol. Its IUPAC name is (3S)-4-[(4-chlorocyclohexyl)methyl]-1-(5-chloro-3-fluoropiperidin-2-yl)-3-(oxetan-3-yl)piperazine-2,5-dione.

Molecular Properties

Compound Name(3S)-4-[(4-chlorocyclohexyl)methyl]-1-(5-chloro-3-fluoropiperidin-2-yl)-3-(oxetan-3-yl)piperazine-2,5-dione
PubChem CID153473331
Molecular FormulaC19H28Cl2FN3O3
Molecular Weight436.36 g/mol
Exact Mass435.15
IUPAC Name(3S)-4-[(4-chlorocyclohexyl)methyl]-1-(5-chloro-3-fluoropiperidin-2-yl)-3-(oxetan-3-yl)piperazine-2,5-dione
SMILESO=C1[C@H](C2COC2)N(CC2CCC(Cl)CC2)C(=O)CN1C1NCC(Cl)CC1F
InChIInChI=1S/C19H28Cl2FN3O3/c20-13-3-1-11(2-4-13)7-24-16(26)8-25(18-15(22)5-14(21)6-23-18)19(27)17(24)12-9-28-10-12/h11-15,17-18,23H,1-10H2/t11?,13?,14?,15?,17-,18?/m0/s1
InChIKeyYWZSKSCOWAXTKK-HOHUYIJVSA-N
XLogP1.73
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.36
LogP ≤ 51.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3S)-4-[(4-chlorocyclohexyl)methyl]-1-(5-chloro-3-fluoropiperidin-2-yl)-3-(oxetan-3-yl)piperazine-2,5-dione?
The IUPAC name of (3S)-4-[(4-chlorocyclohexyl)methyl]-1-(5-chloro-3-fluoropiperidin-2-yl)-3-(oxetan-3-yl)piperazine-2,5-dione (CID 153473331) is (3S)-4-[(4-chlorocyclohexyl)methyl]-1-(5-chloro-3-fluoropiperidin-2-yl)-3-(oxetan-3-yl)piperazine-2,5-dione.
What is the SMILES notation for (3S)-4-[(4-chlorocyclohexyl)methyl]-1-(5-chloro-3-fluoropiperidin-2-yl)-3-(oxetan-3-yl)piperazine-2,5-dione?
The canonical SMILES for (3S)-4-[(4-chlorocyclohexyl)methyl]-1-(5-chloro-3-fluoropiperidin-2-yl)-3-(oxetan-3-yl)piperazine-2,5-dione is O=C1[C@H](C2COC2)N(CC2CCC(Cl)CC2)C(=O)CN1C1NCC(Cl)CC1F.
What is the InChIKey of (3S)-4-[(4-chlorocyclohexyl)methyl]-1-(5-chloro-3-fluoropiperidin-2-yl)-3-(oxetan-3-yl)piperazine-2,5-dione?
The InChIKey is YWZSKSCOWAXTKK-HOHUYIJVSA-N. The full InChI is InChI=1S/C19H28Cl2FN3O3/c20-13-3-1-11(2-4-13)7-24-16(26)8-25(18-15(22)5-14(21)6-23-18)19(27)17(24)12-9-28-10-12/h11-15,17-18,23H,1-10H2/t11?,13?,14?,15?,17-,18?/m0/s1.
What are the key properties of (3S)-4-[(4-chlorocyclohexyl)methyl]-1-(5-chloro-3-fluoropiperidin-2-yl)-3-(oxetan-3-yl)piperazine-2,5-dione?
(3S)-4-[(4-chlorocyclohexyl)methyl]-1-(5-chloro-3-fluoropiperidin-2-yl)-3-(oxetan-3-yl)piperazine-2,5-dione has a molecular weight of 436.36 g/mol, XLogP of 1.73, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-4-[(4-chlorocyclohexyl)methyl]-1-(5-chloro-3-fluoropiperidin-2-yl)-3-(oxetan-3-yl)piperazine-2,5-dione is sourced from PubChem (CID 153473331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).