(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

C25H38ClFN2O — CID 58457525

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

(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 (PubChem CID 58457525) has the molecular formula C25H38ClFN2O and a molecular weight of 437.04 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.

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
• PubChem CID: 58457525
• Molecular Formula: C25H38ClFN2O
• Molecular Weight: 437.04 g/mol
• Exact Mass: 436.27
• 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
• SMILES: CC(C)[C@@H](NCC1=CC=CC(F)C1)C(=O)N1CCC(C2CC=C(Cl)CC2)C(C)(C)C1
• InChI: InChI=1S/C25H38ClFN2O/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/t19?,21?,22?,23-/m1/s1
• InChIKey: IPRLRZRVBMMPEU-SXTOGUAFSA-N
• XLogP: 5.62
• TPSA: 32.34 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	437.04
LogP ≤ 5	5.62
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?

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 (CID 58457525) 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.

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?

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 is CC(C)[C@@H](NCC1=CC=CC(F)C1)C(=O)N1CCC(C2CC=C(Cl)CC2)C(C)(C)C1.

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?

The InChIKey is IPRLRZRVBMMPEU-SXTOGUAFSA-N. The full InChI is InChI=1S/C25H38ClFN2O/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/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?

(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 has a molecular weight of 437.04 g/mol, XLogP of 5.62, 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 is sourced from PubChem (CID 58457525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).