(4S)-N-[[1-[1-(2-cyanophenyl)piperidin-4-yl]pyrrolidin-3-yl]methyl]-4-(3,4-difluorophenyl)-2-oxo-1,3-oxazolidine-3-carboxamide

C27H29F2N5O3 — CID 54223726

About (4S)-N-[[1-[1-(2-cyanophenyl)piperidin-4-yl]pyrrolidin-3-yl]methyl]-4-(3,4-difluorophenyl)-2-oxo-1,3-oxazolidine-3-carboxamide

(4S)-N-[[1-[1-(2-cyanophenyl)piperidin-4-yl]pyrrolidin-3-yl]methyl]-4-(3,4-difluorophenyl)-2-oxo-1,3-oxazolidine-3-carboxamide (PubChem CID 54223726) has the molecular formula C27H29F2N5O3 and a molecular weight of 509.56 g/mol. Its IUPAC name is (4S)-N-[[1-[1-(2-cyanophenyl)piperidin-4-yl]pyrrolidin-3-yl]methyl]-4-(3,4-difluorophenyl)-2-oxo-1,3-oxazolidine-3-carboxamide.

Molecular Properties

• Compound Name: (4S)-N-[[1-[1-(2-cyanophenyl)piperidin-4-yl]pyrrolidin-3-yl]methyl]-4-(3,4-difluorophenyl)-2-oxo-1,3-oxazolidine-3-carboxamide
• PubChem CID: 54223726
• Molecular Formula: C27H29F2N5O3
• Molecular Weight: 509.56 g/mol
• Exact Mass: 509.22
• IUPAC Name: (4S)-N-[[1-[1-(2-cyanophenyl)piperidin-4-yl]pyrrolidin-3-yl]methyl]-4-(3,4-difluorophenyl)-2-oxo-1,3-oxazolidine-3-carboxamide
• SMILES: N#Cc1ccccc1N1CCC(N2CCC(CNC(=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)31-15-18-7-10-33(16-18)21-8-11-32(12-9-21)24-4-2-1-3-20(24)14-30/h1-6,13,18,21,25H,7-12,15-17H2,(H,31,35)/t18?,25-/m1/s1
• InChIKey: QEKLIPAPYGNWCG-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 (4S)-N-[[1-[1-(2-cyanophenyl)piperidin-4-yl]pyrrolidin-3-yl]methyl]-4-(3,4-difluorophenyl)-2-oxo-1,3-oxazolidine-3-carboxamide?

The IUPAC name of (4S)-N-[[1-[1-(2-cyanophenyl)piperidin-4-yl]pyrrolidin-3-yl]methyl]-4-(3,4-difluorophenyl)-2-oxo-1,3-oxazolidine-3-carboxamide (CID 54223726) is (4S)-N-[[1-[1-(2-cyanophenyl)piperidin-4-yl]pyrrolidin-3-yl]methyl]-4-(3,4-difluorophenyl)-2-oxo-1,3-oxazolidine-3-carboxamide.

What is the SMILES notation for (4S)-N-[[1-[1-(2-cyanophenyl)piperidin-4-yl]pyrrolidin-3-yl]methyl]-4-(3,4-difluorophenyl)-2-oxo-1,3-oxazolidine-3-carboxamide?

The canonical SMILES for (4S)-N-[[1-[1-(2-cyanophenyl)piperidin-4-yl]pyrrolidin-3-yl]methyl]-4-(3,4-difluorophenyl)-2-oxo-1,3-oxazolidine-3-carboxamide is N#Cc1ccccc1N1CCC(N2CCC(CNC(=O)N3C(=O)OC[C@@H]3c3ccc(F)c(F)c3)C2)CC1.

What is the InChIKey of (4S)-N-[[1-[1-(2-cyanophenyl)piperidin-4-yl]pyrrolidin-3-yl]methyl]-4-(3,4-difluorophenyl)-2-oxo-1,3-oxazolidine-3-carboxamide?

The InChIKey is QEKLIPAPYGNWCG-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)31-15-18-7-10-33(16-18)21-8-11-32(12-9-21)24-4-2-1-3-20(24)14-30/h1-6,13,18,21,25H,7-12,15-17H2,(H,31,35)/t18?,25-/m1/s1.

What are the key properties of (4S)-N-[[1-[1-(2-cyanophenyl)piperidin-4-yl]pyrrolidin-3-yl]methyl]-4-(3,4-difluorophenyl)-2-oxo-1,3-oxazolidine-3-carboxamide?

(4S)-N-[[1-[1-(2-cyanophenyl)piperidin-4-yl]pyrrolidin-3-yl]methyl]-4-(3,4-difluorophenyl)-2-oxo-1,3-oxazolidine-3-carboxamide 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 (4S)-N-[[1-[1-(2-cyanophenyl)piperidin-4-yl]pyrrolidin-3-yl]methyl]-4-(3,4-difluorophenyl)-2-oxo-1,3-oxazolidine-3-carboxamide is sourced from PubChem (CID 54223726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).