1-[4-[[1-[3-chloro-4-[(2S)-2-(hydroxymethyl)pyrrolidine-1-carbonyl]phenyl]piperidin-4-yl]methyl]piperidin-1-yl]-3,3-difluoro-2-hydroxy-2-phenylpropan-1-one

C32H40ClF2N3O4 — CID 155069813

About 1-[4-[[1-[3-chloro-4-[(2S)-2-(hydroxymethyl)pyrrolidine-1-carbonyl]phenyl]piperidin-4-yl]methyl]piperidin-1-yl]-3,3-difluoro-2-hydroxy-2-phenylpropan-1-one

1-[4-[[1-[3-chloro-4-[(2S)-2-(hydroxymethyl)pyrrolidine-1-carbonyl]phenyl]piperidin-4-yl]methyl]piperidin-1-yl]-3,3-difluoro-2-hydroxy-2-phenylpropan-1-one (PubChem CID 155069813) has the molecular formula C32H40ClF2N3O4 and a molecular weight of 604.14 g/mol. Its IUPAC name is 1-[4-[[1-[3-chloro-4-[(2S)-2-(hydroxymethyl)pyrrolidine-1-carbonyl]phenyl]piperidin-4-yl]methyl]piperidin-1-yl]-3,3-difluoro-2-hydroxy-2-phenylpropan-1-one.

Molecular Properties

• Compound Name: 1-[4-[[1-[3-chloro-4-[(2S)-2-(hydroxymethyl)pyrrolidine-1-carbonyl]phenyl]piperidin-4-yl]methyl]piperidin-1-yl]-3,3-difluoro-2-hydroxy-2-phenylpropan-1-one
• PubChem CID: 155069813
• Molecular Formula: C32H40ClF2N3O4
• Molecular Weight: 604.14 g/mol
• Exact Mass: 603.27
• IUPAC Name: 1-[4-[[1-[3-chloro-4-[(2S)-2-(hydroxymethyl)pyrrolidine-1-carbonyl]phenyl]piperidin-4-yl]methyl]piperidin-1-yl]-3,3-difluoro-2-hydroxy-2-phenylpropan-1-one
• SMILES: O=C(c1ccc(N2CCC(CC3CCN(C(=O)C(O)(c4ccccc4)C(F)F)CC3)CC2)cc1Cl)N1CCC[C@H]1CO
• InChI: InChI=1S/C32H40ClF2N3O4/c33-28-20-25(8-9-27(28)29(40)38-14-4-7-26(38)21-39)36-15-10-22(11-16-36)19-23-12-17-37(18-13-23)31(41)32(42,30(34)35)24-5-2-1-3-6-24/h1-3,5-6,8-9,20,22-23,26,30,39,42H,4,7,10-19,21H2/t26-,32?/m0/s1
• InChIKey: OHJUQHPXXXXMAS-RNWYOQHESA-N
• XLogP: 4.93
• TPSA: 84.32 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	604.14
LogP ≤ 5	4.93
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-[4-[[1-[3-chloro-4-[(2S)-2-(hydroxymethyl)pyrrolidine-1-carbonyl]phenyl]piperidin-4-yl]methyl]piperidin-1-yl]-3,3-difluoro-2-hydroxy-2-phenylpropan-1-one?

The IUPAC name of 1-[4-[[1-[3-chloro-4-[(2S)-2-(hydroxymethyl)pyrrolidine-1-carbonyl]phenyl]piperidin-4-yl]methyl]piperidin-1-yl]-3,3-difluoro-2-hydroxy-2-phenylpropan-1-one (CID 155069813) is 1-[4-[[1-[3-chloro-4-[(2S)-2-(hydroxymethyl)pyrrolidine-1-carbonyl]phenyl]piperidin-4-yl]methyl]piperidin-1-yl]-3,3-difluoro-2-hydroxy-2-phenylpropan-1-one.

What is the SMILES notation for 1-[4-[[1-[3-chloro-4-[(2S)-2-(hydroxymethyl)pyrrolidine-1-carbonyl]phenyl]piperidin-4-yl]methyl]piperidin-1-yl]-3,3-difluoro-2-hydroxy-2-phenylpropan-1-one?

The canonical SMILES for 1-[4-[[1-[3-chloro-4-[(2S)-2-(hydroxymethyl)pyrrolidine-1-carbonyl]phenyl]piperidin-4-yl]methyl]piperidin-1-yl]-3,3-difluoro-2-hydroxy-2-phenylpropan-1-one is O=C(c1ccc(N2CCC(CC3CCN(C(=O)C(O)(c4ccccc4)C(F)F)CC3)CC2)cc1Cl)N1CCC[C@H]1CO.

What is the InChIKey of 1-[4-[[1-[3-chloro-4-[(2S)-2-(hydroxymethyl)pyrrolidine-1-carbonyl]phenyl]piperidin-4-yl]methyl]piperidin-1-yl]-3,3-difluoro-2-hydroxy-2-phenylpropan-1-one?

The InChIKey is OHJUQHPXXXXMAS-RNWYOQHESA-N. The full InChI is InChI=1S/C32H40ClF2N3O4/c33-28-20-25(8-9-27(28)29(40)38-14-4-7-26(38)21-39)36-15-10-22(11-16-36)19-23-12-17-37(18-13-23)31(41)32(42,30(34)35)24-5-2-1-3-6-24/h1-3,5-6,8-9,20,22-23,26,30,39,42H,4,7,10-19,21H2/t26-,32?/m0/s1.

What are the key properties of 1-[4-[[1-[3-chloro-4-[(2S)-2-(hydroxymethyl)pyrrolidine-1-carbonyl]phenyl]piperidin-4-yl]methyl]piperidin-1-yl]-3,3-difluoro-2-hydroxy-2-phenylpropan-1-one?

1-[4-[[1-[3-chloro-4-[(2S)-2-(hydroxymethyl)pyrrolidine-1-carbonyl]phenyl]piperidin-4-yl]methyl]piperidin-1-yl]-3,3-difluoro-2-hydroxy-2-phenylpropan-1-one has a molecular weight of 604.14 g/mol, XLogP of 4.93, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[[1-[3-chloro-4-[(2S)-2-(hydroxymethyl)pyrrolidine-1-carbonyl]phenyl]piperidin-4-yl]methyl]piperidin-1-yl]-3,3-difluoro-2-hydroxy-2-phenylpropan-1-one is sourced from PubChem (CID 155069813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).