(2R)-1-[4-(4-chlorocyclohex-3-en-1-yl)-3,3-dimethylpiperidin-1-yl]-2-[(5-fluorocyclohexa-1,3-dien-1-yl)methylamino]-3-methylbutan-1-one;dihydrate

C25H42ClFN2O3 — CID 158769479

About (2R)-1-[4-(4-chlorocyclohex-3-en-1-yl)-3,3-dimethylpiperidin-1-yl]-2-[(5-fluorocyclohexa-1,3-dien-1-yl)methylamino]-3-methylbutan-1-one;dihydrate

(2R)-1-[4-(4-chlorocyclohex-3-en-1-yl)-3,3-dimethylpiperidin-1-yl]-2-[(5-fluorocyclohexa-1,3-dien-1-yl)methylamino]-3-methylbutan-1-one;dihydrate (PubChem CID 158769479) has the molecular formula C25H42ClFN2O3 and a molecular weight of 473.07 g/mol. Its IUPAC name is (2R)-1-[4-(4-chlorocyclohex-3-en-1-yl)-3,3-dimethylpiperidin-1-yl]-2-[(5-fluorocyclohexa-1,3-dien-1-yl)methylamino]-3-methylbutan-1-one;dihydrate.

Molecular Properties

• Compound Name: (2R)-1-[4-(4-chlorocyclohex-3-en-1-yl)-3,3-dimethylpiperidin-1-yl]-2-[(5-fluorocyclohexa-1,3-dien-1-yl)methylamino]-3-methylbutan-1-one;dihydrate
• PubChem CID: 158769479
• Molecular Formula: C25H42ClFN2O3
• Molecular Weight: 473.07 g/mol
• Exact Mass: 472.29
• IUPAC Name: (2R)-1-[4-(4-chlorocyclohex-3-en-1-yl)-3,3-dimethylpiperidin-1-yl]-2-[(5-fluorocyclohexa-1,3-dien-1-yl)methylamino]-3-methylbutan-1-one;dihydrate
• SMILES: CC(C)[C@@H](NCC1=CC=CC(F)C1)C(=O)N1CCC(C2CC=C(Cl)CC2)C(C)(C)C1.O.O
• InChI: InChI=1S/C25H38ClFN2O.2H2O/c1-17(2)23(28-15-18-6-5-7-21(27)14-18)24(30)29-13-12-22(25(3,4)16-29)19-8-10-20(26)11-9-19;;/h5-7,10,17,19,21-23,28H,8-9,11-16H2,1-4H3;2*1H2/t19?,21?,22?,23-;;/m1../s1
• InChIKey: QZZADTHYGIRHJV-XAROJYARSA-N
• XLogP: 3.97
• TPSA: 95.34 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	473.07
LogP ≤ 5	3.97
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Frequently Asked Questions

What is the IUPAC name of (2R)-1-[4-(4-chlorocyclohex-3-en-1-yl)-3,3-dimethylpiperidin-1-yl]-2-[(5-fluorocyclohexa-1,3-dien-1-yl)methylamino]-3-methylbutan-1-one;dihydrate?

The IUPAC name of (2R)-1-[4-(4-chlorocyclohex-3-en-1-yl)-3,3-dimethylpiperidin-1-yl]-2-[(5-fluorocyclohexa-1,3-dien-1-yl)methylamino]-3-methylbutan-1-one;dihydrate (CID 158769479) is (2R)-1-[4-(4-chlorocyclohex-3-en-1-yl)-3,3-dimethylpiperidin-1-yl]-2-[(5-fluorocyclohexa-1,3-dien-1-yl)methylamino]-3-methylbutan-1-one;dihydrate.

What is the SMILES notation for (2R)-1-[4-(4-chlorocyclohex-3-en-1-yl)-3,3-dimethylpiperidin-1-yl]-2-[(5-fluorocyclohexa-1,3-dien-1-yl)methylamino]-3-methylbutan-1-one;dihydrate?

The canonical SMILES for (2R)-1-[4-(4-chlorocyclohex-3-en-1-yl)-3,3-dimethylpiperidin-1-yl]-2-[(5-fluorocyclohexa-1,3-dien-1-yl)methylamino]-3-methylbutan-1-one;dihydrate is CC(C)[C@@H](NCC1=CC=CC(F)C1)C(=O)N1CCC(C2CC=C(Cl)CC2)C(C)(C)C1.O.O.

What is the InChIKey of (2R)-1-[4-(4-chlorocyclohex-3-en-1-yl)-3,3-dimethylpiperidin-1-yl]-2-[(5-fluorocyclohexa-1,3-dien-1-yl)methylamino]-3-methylbutan-1-one;dihydrate?

The InChIKey is QZZADTHYGIRHJV-XAROJYARSA-N. The full InChI is InChI=1S/C25H38ClFN2O.2H2O/c1-17(2)23(28-15-18-6-5-7-21(27)14-18)24(30)29-13-12-22(25(3,4)16-29)19-8-10-20(26)11-9-19;;/h5-7,10,17,19,21-23,28H,8-9,11-16H2,1-4H3;2*1H2/t19?,21?,22?,23-;;/m1../s1.

What are the key properties of (2R)-1-[4-(4-chlorocyclohex-3-en-1-yl)-3,3-dimethylpiperidin-1-yl]-2-[(5-fluorocyclohexa-1,3-dien-1-yl)methylamino]-3-methylbutan-1-one;dihydrate?

(2R)-1-[4-(4-chlorocyclohex-3-en-1-yl)-3,3-dimethylpiperidin-1-yl]-2-[(5-fluorocyclohexa-1,3-dien-1-yl)methylamino]-3-methylbutan-1-one;dihydrate has a molecular weight of 473.07 g/mol, XLogP of 3.97, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-1-[4-(4-chlorocyclohex-3-en-1-yl)-3,3-dimethylpiperidin-1-yl]-2-[(5-fluorocyclohexa-1,3-dien-1-yl)methylamino]-3-methylbutan-1-one;dihydrate is sourced from PubChem (CID 158769479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).