N-(4,4-difluorocyclohexyl)-2-fluoro-4-[(1S)-1-[[4-[(4S)-2-oxo-4-propan-2-yl-1,3-oxazolidin-3-yl]pyrimidin-2-yl]amino]ethyl]benzamide

C25H30F3N5O3 — CID 89489944

About N-(4,4-difluorocyclohexyl)-2-fluoro-4-[(1S)-1-[[4-[(4S)-2-oxo-4-propan-2-yl-1,3-oxazolidin-3-yl]pyrimidin-2-yl]amino]ethyl]benzamide

N-(4,4-difluorocyclohexyl)-2-fluoro-4-[(1S)-1-[[4-[(4S)-2-oxo-4-propan-2-yl-1,3-oxazolidin-3-yl]pyrimidin-2-yl]amino]ethyl]benzamide (PubChem CID 89489944) has the molecular formula C25H30F3N5O3 and a molecular weight of 505.54 g/mol. Its IUPAC name is N-(4,4-difluorocyclohexyl)-2-fluoro-4-[(1S)-1-[[4-[(4S)-2-oxo-4-propan-2-yl-1,3-oxazolidin-3-yl]pyrimidin-2-yl]amino]ethyl]benzamide.

Molecular Properties

• Compound Name: N-(4,4-difluorocyclohexyl)-2-fluoro-4-[(1S)-1-[[4-[(4S)-2-oxo-4-propan-2-yl-1,3-oxazolidin-3-yl]pyrimidin-2-yl]amino]ethyl]benzamide
• PubChem CID: 89489944
• Molecular Formula: C25H30F3N5O3
• Molecular Weight: 505.54 g/mol
• Exact Mass: 505.23
• IUPAC Name: N-(4,4-difluorocyclohexyl)-2-fluoro-4-[(1S)-1-[[4-[(4S)-2-oxo-4-propan-2-yl-1,3-oxazolidin-3-yl]pyrimidin-2-yl]amino]ethyl]benzamide
• SMILES: CC(C)[C@H]1COC(=O)N1c1ccnc(N[C@@H](C)c2ccc(C(=O)NC3CCC(F)(F)CC3)c(F)c2)n1
• InChI: InChI=1S/C25H30F3N5O3/c1-14(2)20-13-36-24(35)33(20)21-8-11-29-23(32-21)30-15(3)16-4-5-18(19(26)12-16)22(34)31-17-6-9-25(27,28)10-7-17/h4-5,8,11-12,14-15,17,20H,6-7,9-10,13H2,1-3H3,(H,31,34)(H,29,30,32)/t15-,20+/m0/s1
• InChIKey: SYTAIWREAVPXSI-MGPUTAFESA-N
• XLogP: 5.08
• TPSA: 96.45 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	505.54
LogP ≤ 5	5.08
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-(4,4-difluorocyclohexyl)-2-fluoro-4-[(1S)-1-[[4-[(4S)-2-oxo-4-propan-2-yl-1,3-oxazolidin-3-yl]pyrimidin-2-yl]amino]ethyl]benzamide?

The IUPAC name of N-(4,4-difluorocyclohexyl)-2-fluoro-4-[(1S)-1-[[4-[(4S)-2-oxo-4-propan-2-yl-1,3-oxazolidin-3-yl]pyrimidin-2-yl]amino]ethyl]benzamide (CID 89489944) is N-(4,4-difluorocyclohexyl)-2-fluoro-4-[(1S)-1-[[4-[(4S)-2-oxo-4-propan-2-yl-1,3-oxazolidin-3-yl]pyrimidin-2-yl]amino]ethyl]benzamide.

What is the SMILES notation for N-(4,4-difluorocyclohexyl)-2-fluoro-4-[(1S)-1-[[4-[(4S)-2-oxo-4-propan-2-yl-1,3-oxazolidin-3-yl]pyrimidin-2-yl]amino]ethyl]benzamide?

The canonical SMILES for N-(4,4-difluorocyclohexyl)-2-fluoro-4-[(1S)-1-[[4-[(4S)-2-oxo-4-propan-2-yl-1,3-oxazolidin-3-yl]pyrimidin-2-yl]amino]ethyl]benzamide is CC(C)[C@H]1COC(=O)N1c1ccnc(N[C@@H](C)c2ccc(C(=O)NC3CCC(F)(F)CC3)c(F)c2)n1.

What is the InChIKey of N-(4,4-difluorocyclohexyl)-2-fluoro-4-[(1S)-1-[[4-[(4S)-2-oxo-4-propan-2-yl-1,3-oxazolidin-3-yl]pyrimidin-2-yl]amino]ethyl]benzamide?

The InChIKey is SYTAIWREAVPXSI-MGPUTAFESA-N. The full InChI is InChI=1S/C25H30F3N5O3/c1-14(2)20-13-36-24(35)33(20)21-8-11-29-23(32-21)30-15(3)16-4-5-18(19(26)12-16)22(34)31-17-6-9-25(27,28)10-7-17/h4-5,8,11-12,14-15,17,20H,6-7,9-10,13H2,1-3H3,(H,31,34)(H,29,30,32)/t15-,20+/m0/s1.

What are the key properties of N-(4,4-difluorocyclohexyl)-2-fluoro-4-[(1S)-1-[[4-[(4S)-2-oxo-4-propan-2-yl-1,3-oxazolidin-3-yl]pyrimidin-2-yl]amino]ethyl]benzamide?

N-(4,4-difluorocyclohexyl)-2-fluoro-4-[(1S)-1-[[4-[(4S)-2-oxo-4-propan-2-yl-1,3-oxazolidin-3-yl]pyrimidin-2-yl]amino]ethyl]benzamide has a molecular weight of 505.54 g/mol, XLogP of 5.08, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4,4-difluorocyclohexyl)-2-fluoro-4-[(1S)-1-[[4-[(4S)-2-oxo-4-propan-2-yl-1,3-oxazolidin-3-yl]pyrimidin-2-yl]amino]ethyl]benzamide is sourced from PubChem (CID 89489944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).