(4S,5R)-N-[(3R)-1-[1-(2-cyanophenyl)piperidin-4-yl]pyrrolidin-3-yl]-4-(3,4-difluorophenyl)-5-(oxan-2-yloxymethyl)-2-oxo-1,3-oxazolidine-3-carboxamide

C32H37F2N5O5 — CID 57055185

About (4S,5R)-N-[(3R)-1-[1-(2-cyanophenyl)piperidin-4-yl]pyrrolidin-3-yl]-4-(3,4-difluorophenyl)-5-(oxan-2-yloxymethyl)-2-oxo-1,3-oxazolidine-3-carboxamide

(4S,5R)-N-[(3R)-1-[1-(2-cyanophenyl)piperidin-4-yl]pyrrolidin-3-yl]-4-(3,4-difluorophenyl)-5-(oxan-2-yloxymethyl)-2-oxo-1,3-oxazolidine-3-carboxamide (PubChem CID 57055185) has the molecular formula C32H37F2N5O5 and a molecular weight of 609.67 g/mol. Its IUPAC name is (4S,5R)-N-[(3R)-1-[1-(2-cyanophenyl)piperidin-4-yl]pyrrolidin-3-yl]-4-(3,4-difluorophenyl)-5-(oxan-2-yloxymethyl)-2-oxo-1,3-oxazolidine-3-carboxamide.

Molecular Properties

• Compound Name: (4S,5R)-N-[(3R)-1-[1-(2-cyanophenyl)piperidin-4-yl]pyrrolidin-3-yl]-4-(3,4-difluorophenyl)-5-(oxan-2-yloxymethyl)-2-oxo-1,3-oxazolidine-3-carboxamide
• PubChem CID: 57055185
• Molecular Formula: C32H37F2N5O5
• Molecular Weight: 609.67 g/mol
• Exact Mass: 609.28
• IUPAC Name: (4S,5R)-N-[(3R)-1-[1-(2-cyanophenyl)piperidin-4-yl]pyrrolidin-3-yl]-4-(3,4-difluorophenyl)-5-(oxan-2-yloxymethyl)-2-oxo-1,3-oxazolidine-3-carboxamide
• SMILES: N#Cc1ccccc1N1CCC(N2CC[C@@H](NC(=O)N3C(=O)O[C@@H](COC4CCCCO4)[C@@H]3c3ccc(F)c(F)c3)C2)CC1
• InChI: InChI=1S/C32H37F2N5O5/c33-25-9-8-21(17-26(25)34)30-28(20-43-29-7-3-4-16-42-29)44-32(41)39(30)31(40)36-23-10-13-38(19-23)24-11-14-37(15-12-24)27-6-2-1-5-22(27)18-35/h1-2,5-6,8-9,17,23-24,28-30H,3-4,7,10-16,19-20H2,(H,36,40)/t23-,28+,29?,30+/m1/s1
• InChIKey: QTCPRNRKOLKQRN-JPMWFGHGSA-N
• XLogP: 4.69
• TPSA: 107.37 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	609.67
LogP ≤ 5	4.69
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (4S,5R)-N-[(3R)-1-[1-(2-cyanophenyl)piperidin-4-yl]pyrrolidin-3-yl]-4-(3,4-difluorophenyl)-5-(oxan-2-yloxymethyl)-2-oxo-1,3-oxazolidine-3-carboxamide?

The IUPAC name of (4S,5R)-N-[(3R)-1-[1-(2-cyanophenyl)piperidin-4-yl]pyrrolidin-3-yl]-4-(3,4-difluorophenyl)-5-(oxan-2-yloxymethyl)-2-oxo-1,3-oxazolidine-3-carboxamide (CID 57055185) is (4S,5R)-N-[(3R)-1-[1-(2-cyanophenyl)piperidin-4-yl]pyrrolidin-3-yl]-4-(3,4-difluorophenyl)-5-(oxan-2-yloxymethyl)-2-oxo-1,3-oxazolidine-3-carboxamide.

What is the SMILES notation for (4S,5R)-N-[(3R)-1-[1-(2-cyanophenyl)piperidin-4-yl]pyrrolidin-3-yl]-4-(3,4-difluorophenyl)-5-(oxan-2-yloxymethyl)-2-oxo-1,3-oxazolidine-3-carboxamide?

The canonical SMILES for (4S,5R)-N-[(3R)-1-[1-(2-cyanophenyl)piperidin-4-yl]pyrrolidin-3-yl]-4-(3,4-difluorophenyl)-5-(oxan-2-yloxymethyl)-2-oxo-1,3-oxazolidine-3-carboxamide is N#Cc1ccccc1N1CCC(N2CC[C@@H](NC(=O)N3C(=O)O[C@@H](COC4CCCCO4)[C@@H]3c3ccc(F)c(F)c3)C2)CC1.

What is the InChIKey of (4S,5R)-N-[(3R)-1-[1-(2-cyanophenyl)piperidin-4-yl]pyrrolidin-3-yl]-4-(3,4-difluorophenyl)-5-(oxan-2-yloxymethyl)-2-oxo-1,3-oxazolidine-3-carboxamide?

The InChIKey is QTCPRNRKOLKQRN-JPMWFGHGSA-N. The full InChI is InChI=1S/C32H37F2N5O5/c33-25-9-8-21(17-26(25)34)30-28(20-43-29-7-3-4-16-42-29)44-32(41)39(30)31(40)36-23-10-13-38(19-23)24-11-14-37(15-12-24)27-6-2-1-5-22(27)18-35/h1-2,5-6,8-9,17,23-24,28-30H,3-4,7,10-16,19-20H2,(H,36,40)/t23-,28+,29?,30+/m1/s1.

What are the key properties of (4S,5R)-N-[(3R)-1-[1-(2-cyanophenyl)piperidin-4-yl]pyrrolidin-3-yl]-4-(3,4-difluorophenyl)-5-(oxan-2-yloxymethyl)-2-oxo-1,3-oxazolidine-3-carboxamide?

(4S,5R)-N-[(3R)-1-[1-(2-cyanophenyl)piperidin-4-yl]pyrrolidin-3-yl]-4-(3,4-difluorophenyl)-5-(oxan-2-yloxymethyl)-2-oxo-1,3-oxazolidine-3-carboxamide has a molecular weight of 609.67 g/mol, XLogP of 4.69, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (4S,5R)-N-[(3R)-1-[1-(2-cyanophenyl)piperidin-4-yl]pyrrolidin-3-yl]-4-(3,4-difluorophenyl)-5-(oxan-2-yloxymethyl)-2-oxo-1,3-oxazolidine-3-carboxamide is sourced from PubChem (CID 57055185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).