N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[[1-[3-[(2-methylpropan-2-yl)oxy]phenyl]cyclopropyl]amino]butan-2-yl]benzamide

C30H34F2N2O3 — CID 58866070

About N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[[1-[3-[(2-methylpropan-2-yl)oxy]phenyl]cyclopropyl]amino]butan-2-yl]benzamide

N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[[1-[3-[(2-methylpropan-2-yl)oxy]phenyl]cyclopropyl]amino]butan-2-yl]benzamide (PubChem CID 58866070) has the molecular formula C30H34F2N2O3 and a molecular weight of 508.61 g/mol. Its IUPAC name is N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[[1-[3-[(2-methylpropan-2-yl)oxy]phenyl]cyclopropyl]amino]butan-2-yl]benzamide.

Molecular Properties

• Compound Name: N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[[1-[3-[(2-methylpropan-2-yl)oxy]phenyl]cyclopropyl]amino]butan-2-yl]benzamide
• PubChem CID: 58866070
• Molecular Formula: C30H34F2N2O3
• Molecular Weight: 508.61 g/mol
• Exact Mass: 508.25
• IUPAC Name: N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[[1-[3-[(2-methylpropan-2-yl)oxy]phenyl]cyclopropyl]amino]butan-2-yl]benzamide
• SMILES: CC(C)(C)Oc1cccc(C2(NC[C@@H](O)[C@H](Cc3cc(F)cc(F)c3)NC(=O)c3ccccc3)CC2)c1
• InChI: InChI=1S/C30H34F2N2O3/c1-29(2,3)37-25-11-7-10-22(17-25)30(12-13-30)33-19-27(35)26(16-20-14-23(31)18-24(32)15-20)34-28(36)21-8-5-4-6-9-21/h4-11,14-15,17-18,26-27,33,35H,12-13,16,19H2,1-3H3,(H,34,36)/t26-,27+/m0/s1
• InChIKey: KLNVCLQLAYFNAD-RRPNLBNLSA-N
• XLogP: 5.12
• TPSA: 70.59 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	508.61
LogP ≤ 5	5.12
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[[1-[3-[(2-methylpropan-2-yl)oxy]phenyl]cyclopropyl]amino]butan-2-yl]benzamide?

The IUPAC name of N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[[1-[3-[(2-methylpropan-2-yl)oxy]phenyl]cyclopropyl]amino]butan-2-yl]benzamide (CID 58866070) is N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[[1-[3-[(2-methylpropan-2-yl)oxy]phenyl]cyclopropyl]amino]butan-2-yl]benzamide.

What is the SMILES notation for N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[[1-[3-[(2-methylpropan-2-yl)oxy]phenyl]cyclopropyl]amino]butan-2-yl]benzamide?

The canonical SMILES for N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[[1-[3-[(2-methylpropan-2-yl)oxy]phenyl]cyclopropyl]amino]butan-2-yl]benzamide is CC(C)(C)Oc1cccc(C2(NC[C@@H](O)[C@H](Cc3cc(F)cc(F)c3)NC(=O)c3ccccc3)CC2)c1.

What is the InChIKey of N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[[1-[3-[(2-methylpropan-2-yl)oxy]phenyl]cyclopropyl]amino]butan-2-yl]benzamide?

The InChIKey is KLNVCLQLAYFNAD-RRPNLBNLSA-N. The full InChI is InChI=1S/C30H34F2N2O3/c1-29(2,3)37-25-11-7-10-22(17-25)30(12-13-30)33-19-27(35)26(16-20-14-23(31)18-24(32)15-20)34-28(36)21-8-5-4-6-9-21/h4-11,14-15,17-18,26-27,33,35H,12-13,16,19H2,1-3H3,(H,34,36)/t26-,27+/m0/s1.

What are the key properties of N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[[1-[3-[(2-methylpropan-2-yl)oxy]phenyl]cyclopropyl]amino]butan-2-yl]benzamide?

N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[[1-[3-[(2-methylpropan-2-yl)oxy]phenyl]cyclopropyl]amino]butan-2-yl]benzamide has a molecular weight of 508.61 g/mol, XLogP of 5.12, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[[1-[3-[(2-methylpropan-2-yl)oxy]phenyl]cyclopropyl]amino]butan-2-yl]benzamide is sourced from PubChem (CID 58866070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).