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

C19H30Cl2FN3O2 — CID 153473323

IUPAC(3S)-4-[(4-chlorocyclohexyl)methyl]-1-(5-chloro-3-fluoropiperidin-2-yl)-3-propan-2-ylpiperazine-2,5-dione
SMILESCC(C)[C@H]1C(=O)N(C2NCC(Cl)CC2F)CC(=O)N1CC1CCC(Cl)CC1
InChIInChI=1S/C19H30Cl2FN3O2/c1-11(2)17-19(27)25(18-15(22)7-14(21)8-23-18)10-16(26)24(17)9-12-3-5-13(20)6-4-12/h11-15,17-18,23H,3-10H2,1-2H3/t12?,13?,14?,15?,17-,18?/m0/s1
InChIKeyJCDXPFIJJQUNST-HRWDSRQLSA-N
MW422.37 g/mol
LogP2.74
Rot. Bonds4

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

(3S)-4-[(4-chlorocyclohexyl)methyl]-1-(5-chloro-3-fluoropiperidin-2-yl)-3-propan-2-ylpiperazine-2,5-dione (PubChem CID 153473323) has the molecular formula C19H30Cl2FN3O2 and a molecular weight of 422.37 g/mol. Its IUPAC name is (3S)-4-[(4-chlorocyclohexyl)methyl]-1-(5-chloro-3-fluoropiperidin-2-yl)-3-propan-2-ylpiperazine-2,5-dione.

Molecular Properties

Compound Name(3S)-4-[(4-chlorocyclohexyl)methyl]-1-(5-chloro-3-fluoropiperidin-2-yl)-3-propan-2-ylpiperazine-2,5-dione
PubChem CID153473323
Molecular FormulaC19H30Cl2FN3O2
Molecular Weight422.37 g/mol
Exact Mass421.17
IUPAC Name(3S)-4-[(4-chlorocyclohexyl)methyl]-1-(5-chloro-3-fluoropiperidin-2-yl)-3-propan-2-ylpiperazine-2,5-dione
SMILESCC(C)[C@H]1C(=O)N(C2NCC(Cl)CC2F)CC(=O)N1CC1CCC(Cl)CC1
InChIInChI=1S/C19H30Cl2FN3O2/c1-11(2)17-19(27)25(18-15(22)7-14(21)8-23-18)10-16(26)24(17)9-12-3-5-13(20)6-4-12/h11-15,17-18,23H,3-10H2,1-2H3/t12?,13?,14?,15?,17-,18?/m0/s1
InChIKeyJCDXPFIJJQUNST-HRWDSRQLSA-N
XLogP2.74
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.37
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-propan-2-ylpiperazine-2,5-dione?
The IUPAC name of (3S)-4-[(4-chlorocyclohexyl)methyl]-1-(5-chloro-3-fluoropiperidin-2-yl)-3-propan-2-ylpiperazine-2,5-dione (CID 153473323) is (3S)-4-[(4-chlorocyclohexyl)methyl]-1-(5-chloro-3-fluoropiperidin-2-yl)-3-propan-2-ylpiperazine-2,5-dione.
What is the SMILES notation for (3S)-4-[(4-chlorocyclohexyl)methyl]-1-(5-chloro-3-fluoropiperidin-2-yl)-3-propan-2-ylpiperazine-2,5-dione?
The canonical SMILES for (3S)-4-[(4-chlorocyclohexyl)methyl]-1-(5-chloro-3-fluoropiperidin-2-yl)-3-propan-2-ylpiperazine-2,5-dione is CC(C)[C@H]1C(=O)N(C2NCC(Cl)CC2F)CC(=O)N1CC1CCC(Cl)CC1.
What is the InChIKey of (3S)-4-[(4-chlorocyclohexyl)methyl]-1-(5-chloro-3-fluoropiperidin-2-yl)-3-propan-2-ylpiperazine-2,5-dione?
The InChIKey is JCDXPFIJJQUNST-HRWDSRQLSA-N. The full InChI is InChI=1S/C19H30Cl2FN3O2/c1-11(2)17-19(27)25(18-15(22)7-14(21)8-23-18)10-16(26)24(17)9-12-3-5-13(20)6-4-12/h11-15,17-18,23H,3-10H2,1-2H3/t12?,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-propan-2-ylpiperazine-2,5-dione?
(3S)-4-[(4-chlorocyclohexyl)methyl]-1-(5-chloro-3-fluoropiperidin-2-yl)-3-propan-2-ylpiperazine-2,5-dione has a molecular weight of 422.37 g/mol, XLogP of 2.74, 4 rotatable bonds, 1 hydrogen bond donors, and 3 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-propan-2-ylpiperazine-2,5-dione is sourced from PubChem (CID 153473323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).