2-[4-[[1-[(4S)-4-(3,4-difluorophenyl)-2-oxo-1,3-oxazolidine-3-carbonyl]pyrrolidin-3-yl]methylamino]piperidin-1-yl]benzonitrile

C27H29F2N5O3 — CID 15512663

About 2-[4-[[1-[(4S)-4-(3,4-difluorophenyl)-2-oxo-1,3-oxazolidine-3-carbonyl]pyrrolidin-3-yl]methylamino]piperidin-1-yl]benzonitrile

2-[4-[[1-[(4S)-4-(3,4-difluorophenyl)-2-oxo-1,3-oxazolidine-3-carbonyl]pyrrolidin-3-yl]methylamino]piperidin-1-yl]benzonitrile (PubChem CID 15512663) has the molecular formula C27H29F2N5O3 and a molecular weight of 509.56 g/mol. Its IUPAC name is 2-[4-[[1-[(4S)-4-(3,4-difluorophenyl)-2-oxo-1,3-oxazolidine-3-carbonyl]pyrrolidin-3-yl]methylamino]piperidin-1-yl]benzonitrile.

Molecular Properties

• Compound Name: 2-[4-[[1-[(4S)-4-(3,4-difluorophenyl)-2-oxo-1,3-oxazolidine-3-carbonyl]pyrrolidin-3-yl]methylamino]piperidin-1-yl]benzonitrile
• PubChem CID: 15512663
• Molecular Formula: C27H29F2N5O3
• Molecular Weight: 509.56 g/mol
• Exact Mass: 509.22
• IUPAC Name: 2-[4-[[1-[(4S)-4-(3,4-difluorophenyl)-2-oxo-1,3-oxazolidine-3-carbonyl]pyrrolidin-3-yl]methylamino]piperidin-1-yl]benzonitrile
• SMILES: N#Cc1ccccc1N1CCC(NCC2CCN(C(=O)N3C(=O)OC[C@@H]3c3ccc(F)c(F)c3)C2)CC1
• InChI: InChI=1S/C27H29F2N5O3/c28-22-6-5-19(13-23(22)29)25-17-37-27(36)34(25)26(35)33-10-7-18(16-33)15-31-21-8-11-32(12-9-21)24-4-2-1-3-20(24)14-30/h1-6,13,18,21,25,31H,7-12,15-17H2/t18?,25-/m1/s1
• InChIKey: MXONDCZCRKCZDS-IXXGTQFESA-N
• XLogP: 4.03
• TPSA: 88.91 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	509.56
LogP ≤ 5	4.03
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[1-[(4S)-4-(3,4-difluorophenyl)-2-oxo-1,3-oxazolidine-3-carbonyl]pyrrolidin-3-yl]methylamino]piperidin-1-yl]benzonitrile?

The IUPAC name of 2-[4-[[1-[(4S)-4-(3,4-difluorophenyl)-2-oxo-1,3-oxazolidine-3-carbonyl]pyrrolidin-3-yl]methylamino]piperidin-1-yl]benzonitrile (CID 15512663) is 2-[4-[[1-[(4S)-4-(3,4-difluorophenyl)-2-oxo-1,3-oxazolidine-3-carbonyl]pyrrolidin-3-yl]methylamino]piperidin-1-yl]benzonitrile.

What is the SMILES notation for 2-[4-[[1-[(4S)-4-(3,4-difluorophenyl)-2-oxo-1,3-oxazolidine-3-carbonyl]pyrrolidin-3-yl]methylamino]piperidin-1-yl]benzonitrile?

The canonical SMILES for 2-[4-[[1-[(4S)-4-(3,4-difluorophenyl)-2-oxo-1,3-oxazolidine-3-carbonyl]pyrrolidin-3-yl]methylamino]piperidin-1-yl]benzonitrile is N#Cc1ccccc1N1CCC(NCC2CCN(C(=O)N3C(=O)OC[C@@H]3c3ccc(F)c(F)c3)C2)CC1.

What is the InChIKey of 2-[4-[[1-[(4S)-4-(3,4-difluorophenyl)-2-oxo-1,3-oxazolidine-3-carbonyl]pyrrolidin-3-yl]methylamino]piperidin-1-yl]benzonitrile?

The InChIKey is MXONDCZCRKCZDS-IXXGTQFESA-N. The full InChI is InChI=1S/C27H29F2N5O3/c28-22-6-5-19(13-23(22)29)25-17-37-27(36)34(25)26(35)33-10-7-18(16-33)15-31-21-8-11-32(12-9-21)24-4-2-1-3-20(24)14-30/h1-6,13,18,21,25,31H,7-12,15-17H2/t18?,25-/m1/s1.

What are the key properties of 2-[4-[[1-[(4S)-4-(3,4-difluorophenyl)-2-oxo-1,3-oxazolidine-3-carbonyl]pyrrolidin-3-yl]methylamino]piperidin-1-yl]benzonitrile?

2-[4-[[1-[(4S)-4-(3,4-difluorophenyl)-2-oxo-1,3-oxazolidine-3-carbonyl]pyrrolidin-3-yl]methylamino]piperidin-1-yl]benzonitrile has a molecular weight of 509.56 g/mol, XLogP of 4.03, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[[1-[(4S)-4-(3,4-difluorophenyl)-2-oxo-1,3-oxazolidine-3-carbonyl]pyrrolidin-3-yl]methylamino]piperidin-1-yl]benzonitrile is sourced from PubChem (CID 15512663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).