(4S)-N-[(1R)-1-(2-chlorophenyl)-2-[(3,3-difluorocyclobutyl)amino]-2-oxoethyl]-N-(3-fluorophenyl)-2-oxo-3-pyrimidin-2-yl-1,3-oxazolidine-4-carboxamide

C26H21ClF3N5O4 — CID 86690596

About (4S)-N-[(1R)-1-(2-chlorophenyl)-2-[(3,3-difluorocyclobutyl)amino]-2-oxoethyl]-N-(3-fluorophenyl)-2-oxo-3-pyrimidin-2-yl-1,3-oxazolidine-4-carboxamide

(4S)-N-[(1R)-1-(2-chlorophenyl)-2-[(3,3-difluorocyclobutyl)amino]-2-oxoethyl]-N-(3-fluorophenyl)-2-oxo-3-pyrimidin-2-yl-1,3-oxazolidine-4-carboxamide (PubChem CID 86690596) has the molecular formula C26H21ClF3N5O4 and a molecular weight of 559.93 g/mol. Its IUPAC name is (4S)-N-[(1R)-1-(2-chlorophenyl)-2-[(3,3-difluorocyclobutyl)amino]-2-oxoethyl]-N-(3-fluorophenyl)-2-oxo-3-pyrimidin-2-yl-1,3-oxazolidine-4-carboxamide.

Molecular Properties

• Compound Name: (4S)-N-[(1R)-1-(2-chlorophenyl)-2-[(3,3-difluorocyclobutyl)amino]-2-oxoethyl]-N-(3-fluorophenyl)-2-oxo-3-pyrimidin-2-yl-1,3-oxazolidine-4-carboxamide
• PubChem CID: 86690596
• Molecular Formula: C26H21ClF3N5O4
• Molecular Weight: 559.93 g/mol
• Exact Mass: 559.12
• IUPAC Name: (4S)-N-[(1R)-1-(2-chlorophenyl)-2-[(3,3-difluorocyclobutyl)amino]-2-oxoethyl]-N-(3-fluorophenyl)-2-oxo-3-pyrimidin-2-yl-1,3-oxazolidine-4-carboxamide
• SMILES: O=C(NC1CC(F)(F)C1)[C@@H](c1ccccc1Cl)N(C(=O)[C@@H]1COC(=O)N1c1ncccn1)c1cccc(F)c1
• InChI: InChI=1S/C26H21ClF3N5O4/c27-19-8-2-1-7-18(19)21(22(36)33-16-12-26(29,30)13-16)34(17-6-3-5-15(28)11-17)23(37)20-14-39-25(38)35(20)24-31-9-4-10-32-24/h1-11,16,20-21H,12-14H2,(H,33,36)/t20-,21+/m0/s1
• InChIKey: DGNVKHSKMRTWAV-LEWJYISDSA-N
• XLogP: 4.28
• TPSA: 104.73 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	559.93
LogP ≤ 5	4.28
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (4S)-N-[(1R)-1-(2-chlorophenyl)-2-[(3,3-difluorocyclobutyl)amino]-2-oxoethyl]-N-(3-fluorophenyl)-2-oxo-3-pyrimidin-2-yl-1,3-oxazolidine-4-carboxamide?

The IUPAC name of (4S)-N-[(1R)-1-(2-chlorophenyl)-2-[(3,3-difluorocyclobutyl)amino]-2-oxoethyl]-N-(3-fluorophenyl)-2-oxo-3-pyrimidin-2-yl-1,3-oxazolidine-4-carboxamide (CID 86690596) is (4S)-N-[(1R)-1-(2-chlorophenyl)-2-[(3,3-difluorocyclobutyl)amino]-2-oxoethyl]-N-(3-fluorophenyl)-2-oxo-3-pyrimidin-2-yl-1,3-oxazolidine-4-carboxamide.

What is the SMILES notation for (4S)-N-[(1R)-1-(2-chlorophenyl)-2-[(3,3-difluorocyclobutyl)amino]-2-oxoethyl]-N-(3-fluorophenyl)-2-oxo-3-pyrimidin-2-yl-1,3-oxazolidine-4-carboxamide?

The canonical SMILES for (4S)-N-[(1R)-1-(2-chlorophenyl)-2-[(3,3-difluorocyclobutyl)amino]-2-oxoethyl]-N-(3-fluorophenyl)-2-oxo-3-pyrimidin-2-yl-1,3-oxazolidine-4-carboxamide is O=C(NC1CC(F)(F)C1)[C@@H](c1ccccc1Cl)N(C(=O)[C@@H]1COC(=O)N1c1ncccn1)c1cccc(F)c1.

What is the InChIKey of (4S)-N-[(1R)-1-(2-chlorophenyl)-2-[(3,3-difluorocyclobutyl)amino]-2-oxoethyl]-N-(3-fluorophenyl)-2-oxo-3-pyrimidin-2-yl-1,3-oxazolidine-4-carboxamide?

The InChIKey is DGNVKHSKMRTWAV-LEWJYISDSA-N. The full InChI is InChI=1S/C26H21ClF3N5O4/c27-19-8-2-1-7-18(19)21(22(36)33-16-12-26(29,30)13-16)34(17-6-3-5-15(28)11-17)23(37)20-14-39-25(38)35(20)24-31-9-4-10-32-24/h1-11,16,20-21H,12-14H2,(H,33,36)/t20-,21+/m0/s1.

What are the key properties of (4S)-N-[(1R)-1-(2-chlorophenyl)-2-[(3,3-difluorocyclobutyl)amino]-2-oxoethyl]-N-(3-fluorophenyl)-2-oxo-3-pyrimidin-2-yl-1,3-oxazolidine-4-carboxamide?

(4S)-N-[(1R)-1-(2-chlorophenyl)-2-[(3,3-difluorocyclobutyl)amino]-2-oxoethyl]-N-(3-fluorophenyl)-2-oxo-3-pyrimidin-2-yl-1,3-oxazolidine-4-carboxamide has a molecular weight of 559.93 g/mol, XLogP of 4.28, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-N-[(1R)-1-(2-chlorophenyl)-2-[(3,3-difluorocyclobutyl)amino]-2-oxoethyl]-N-(3-fluorophenyl)-2-oxo-3-pyrimidin-2-yl-1,3-oxazolidine-4-carboxamide is sourced from PubChem (CID 86690596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).