[(1R,2R,4S)-4-amino-2-(2,4-difluorophenyl)-4-methylcyclopentyl]-[4-[2-(2,5-dichlorophenyl)-5-methylpyrazol-3-yl]piperidin-1-yl]methanone

C28H30Cl2F2N4O — CID 70681625

About [(1R,2R,4S)-4-amino-2-(2,4-difluorophenyl)-4-methylcyclopentyl]-[4-[2-(2,5-dichlorophenyl)-5-methylpyrazol-3-yl]piperidin-1-yl]methanone

[(1R,2R,4S)-4-amino-2-(2,4-difluorophenyl)-4-methylcyclopentyl]-[4-[2-(2,5-dichlorophenyl)-5-methylpyrazol-3-yl]piperidin-1-yl]methanone (PubChem CID 70681625) has the molecular formula C28H30Cl2F2N4O and a molecular weight of 547.48 g/mol. Its IUPAC name is [(1R,2R,4S)-4-amino-2-(2,4-difluorophenyl)-4-methylcyclopentyl]-[4-[2-(2,5-dichlorophenyl)-5-methylpyrazol-3-yl]piperidin-1-yl]methanone.

Molecular Properties

• Compound Name: [(1R,2R,4S)-4-amino-2-(2,4-difluorophenyl)-4-methylcyclopentyl]-[4-[2-(2,5-dichlorophenyl)-5-methylpyrazol-3-yl]piperidin-1-yl]methanone
• PubChem CID: 70681625
• Molecular Formula: C28H30Cl2F2N4O
• Molecular Weight: 547.48 g/mol
• Exact Mass: 546.18
• IUPAC Name: [(1R,2R,4S)-4-amino-2-(2,4-difluorophenyl)-4-methylcyclopentyl]-[4-[2-(2,5-dichlorophenyl)-5-methylpyrazol-3-yl]piperidin-1-yl]methanone
• SMILES: Cc1cc(C2CCN(C(=O)[C@@H]3C[C@@](C)(N)C[C@H]3c3ccc(F)cc3F)CC2)n(-c2cc(Cl)ccc2Cl)n1
• InChI: InChI=1S/C28H30Cl2F2N4O/c1-16-11-25(36(34-16)26-12-18(29)3-6-23(26)30)17-7-9-35(10-8-17)27(37)22-15-28(2,33)14-21(22)20-5-4-19(31)13-24(20)32/h3-6,11-13,17,21-22H,7-10,14-15,33H2,1-2H3/t21-,22+,28-/m0/s1
• InChIKey: MVEZHAKRMLTOJH-TYPXCFOJSA-N
• XLogP: 6.38
• TPSA: 64.15 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	547.48
LogP ≤ 5	6.38
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of [(1R,2R,4S)-4-amino-2-(2,4-difluorophenyl)-4-methylcyclopentyl]-[4-[2-(2,5-dichlorophenyl)-5-methylpyrazol-3-yl]piperidin-1-yl]methanone?

The IUPAC name of [(1R,2R,4S)-4-amino-2-(2,4-difluorophenyl)-4-methylcyclopentyl]-[4-[2-(2,5-dichlorophenyl)-5-methylpyrazol-3-yl]piperidin-1-yl]methanone (CID 70681625) is [(1R,2R,4S)-4-amino-2-(2,4-difluorophenyl)-4-methylcyclopentyl]-[4-[2-(2,5-dichlorophenyl)-5-methylpyrazol-3-yl]piperidin-1-yl]methanone.

What is the SMILES notation for [(1R,2R,4S)-4-amino-2-(2,4-difluorophenyl)-4-methylcyclopentyl]-[4-[2-(2,5-dichlorophenyl)-5-methylpyrazol-3-yl]piperidin-1-yl]methanone?

The canonical SMILES for [(1R,2R,4S)-4-amino-2-(2,4-difluorophenyl)-4-methylcyclopentyl]-[4-[2-(2,5-dichlorophenyl)-5-methylpyrazol-3-yl]piperidin-1-yl]methanone is Cc1cc(C2CCN(C(=O)[C@@H]3C[C@@](C)(N)C[C@H]3c3ccc(F)cc3F)CC2)n(-c2cc(Cl)ccc2Cl)n1.

What is the InChIKey of [(1R,2R,4S)-4-amino-2-(2,4-difluorophenyl)-4-methylcyclopentyl]-[4-[2-(2,5-dichlorophenyl)-5-methylpyrazol-3-yl]piperidin-1-yl]methanone?

The InChIKey is MVEZHAKRMLTOJH-TYPXCFOJSA-N. The full InChI is InChI=1S/C28H30Cl2F2N4O/c1-16-11-25(36(34-16)26-12-18(29)3-6-23(26)30)17-7-9-35(10-8-17)27(37)22-15-28(2,33)14-21(22)20-5-4-19(31)13-24(20)32/h3-6,11-13,17,21-22H,7-10,14-15,33H2,1-2H3/t21-,22+,28-/m0/s1.

What are the key properties of [(1R,2R,4S)-4-amino-2-(2,4-difluorophenyl)-4-methylcyclopentyl]-[4-[2-(2,5-dichlorophenyl)-5-methylpyrazol-3-yl]piperidin-1-yl]methanone?

[(1R,2R,4S)-4-amino-2-(2,4-difluorophenyl)-4-methylcyclopentyl]-[4-[2-(2,5-dichlorophenyl)-5-methylpyrazol-3-yl]piperidin-1-yl]methanone has a molecular weight of 547.48 g/mol, XLogP of 6.38, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R,2R,4S)-4-amino-2-(2,4-difluorophenyl)-4-methylcyclopentyl]-[4-[2-(2,5-dichlorophenyl)-5-methylpyrazol-3-yl]piperidin-1-yl]methanone is sourced from PubChem (CID 70681625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).