[(1R,3S)-3-aminocyclohexyl]-[4-[4-(3-fluorophenyl)-1H-pyrazol-5-yl]piperidin-1-yl]methanone;hydrochloride

C21H28ClFN4O — CID 154895304

About [(1R,3S)-3-aminocyclohexyl]-[4-[4-(3-fluorophenyl)-1H-pyrazol-5-yl]piperidin-1-yl]methanone;hydrochloride

[(1R,3S)-3-aminocyclohexyl]-[4-[4-(3-fluorophenyl)-1H-pyrazol-5-yl]piperidin-1-yl]methanone;hydrochloride (PubChem CID 154895304) has the molecular formula C21H28ClFN4O and a molecular weight of 406.93 g/mol. Its IUPAC name is [(1R,3S)-3-aminocyclohexyl]-[4-[4-(3-fluorophenyl)-1H-pyrazol-5-yl]piperidin-1-yl]methanone;hydrochloride.

Molecular Properties

• Compound Name: [(1R,3S)-3-aminocyclohexyl]-[4-[4-(3-fluorophenyl)-1H-pyrazol-5-yl]piperidin-1-yl]methanone;hydrochloride
• PubChem CID: 154895304
• Molecular Formula: C21H28ClFN4O
• Molecular Weight: 406.93 g/mol
• Exact Mass: 406.19
• IUPAC Name: [(1R,3S)-3-aminocyclohexyl]-[4-[4-(3-fluorophenyl)-1H-pyrazol-5-yl]piperidin-1-yl]methanone;hydrochloride
• SMILES: Cl.N[C@H]1CCC[C@@H](C(=O)N2CCC(c3[nH]ncc3-c3cccc(F)c3)CC2)C1
• InChI: InChI=1S/C21H27FN4O.ClH/c22-17-5-1-3-15(11-17)19-13-24-25-20(19)14-7-9-26(10-8-14)21(27)16-4-2-6-18(23)12-16;/h1,3,5,11,13-14,16,18H,2,4,6-10,12,23H2,(H,24,25);1H/t16-,18+;/m1./s1
• InChIKey: CMEOWJYMTZFTLB-CLRXKPRGSA-N
• XLogP: 3.86
• TPSA: 75.01 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	406.93
LogP ≤ 5	3.86
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of [(1R,3S)-3-aminocyclohexyl]-[4-[4-(3-fluorophenyl)-1H-pyrazol-5-yl]piperidin-1-yl]methanone;hydrochloride?

The IUPAC name of [(1R,3S)-3-aminocyclohexyl]-[4-[4-(3-fluorophenyl)-1H-pyrazol-5-yl]piperidin-1-yl]methanone;hydrochloride (CID 154895304) is [(1R,3S)-3-aminocyclohexyl]-[4-[4-(3-fluorophenyl)-1H-pyrazol-5-yl]piperidin-1-yl]methanone;hydrochloride.

What is the SMILES notation for [(1R,3S)-3-aminocyclohexyl]-[4-[4-(3-fluorophenyl)-1H-pyrazol-5-yl]piperidin-1-yl]methanone;hydrochloride?

The canonical SMILES for [(1R,3S)-3-aminocyclohexyl]-[4-[4-(3-fluorophenyl)-1H-pyrazol-5-yl]piperidin-1-yl]methanone;hydrochloride is Cl.N[C@H]1CCC[C@@H](C(=O)N2CCC(c3[nH]ncc3-c3cccc(F)c3)CC2)C1.

What is the InChIKey of [(1R,3S)-3-aminocyclohexyl]-[4-[4-(3-fluorophenyl)-1H-pyrazol-5-yl]piperidin-1-yl]methanone;hydrochloride?

The InChIKey is CMEOWJYMTZFTLB-CLRXKPRGSA-N. The full InChI is InChI=1S/C21H27FN4O.ClH/c22-17-5-1-3-15(11-17)19-13-24-25-20(19)14-7-9-26(10-8-14)21(27)16-4-2-6-18(23)12-16;/h1,3,5,11,13-14,16,18H,2,4,6-10,12,23H2,(H,24,25);1H/t16-,18+;/m1./s1.

What are the key properties of [(1R,3S)-3-aminocyclohexyl]-[4-[4-(3-fluorophenyl)-1H-pyrazol-5-yl]piperidin-1-yl]methanone;hydrochloride?

[(1R,3S)-3-aminocyclohexyl]-[4-[4-(3-fluorophenyl)-1H-pyrazol-5-yl]piperidin-1-yl]methanone;hydrochloride has a molecular weight of 406.93 g/mol, XLogP of 3.86, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R,3S)-3-aminocyclohexyl]-[4-[4-(3-fluorophenyl)-1H-pyrazol-5-yl]piperidin-1-yl]methanone;hydrochloride is sourced from PubChem (CID 154895304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).