1-[(2S,3R)-4-(benzylamino)-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]-5-fluoro-3-N,3-N-dipropylcyclohexa-3,5-diene-1,3-dicarboxamide

C31H38F3N3O3 — CID 150765634

About 1-[(2S,3R)-4-(benzylamino)-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]-5-fluoro-3-N,3-N-dipropylcyclohexa-3,5-diene-1,3-dicarboxamide

1-[(2S,3R)-4-(benzylamino)-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]-5-fluoro-3-N,3-N-dipropylcyclohexa-3,5-diene-1,3-dicarboxamide (PubChem CID 150765634) has the molecular formula C31H38F3N3O3 and a molecular weight of 557.66 g/mol. Its IUPAC name is 1-[(2S,3R)-4-(benzylamino)-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]-5-fluoro-3-N,3-N-dipropylcyclohexa-3,5-diene-1,3-dicarboxamide.

Molecular Properties

• Compound Name: 1-[(2S,3R)-4-(benzylamino)-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]-5-fluoro-3-N,3-N-dipropylcyclohexa-3,5-diene-1,3-dicarboxamide
• PubChem CID: 150765634
• Molecular Formula: C31H38F3N3O3
• Molecular Weight: 557.66 g/mol
• Exact Mass: 557.29
• IUPAC Name: 1-[(2S,3R)-4-(benzylamino)-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]-5-fluoro-3-N,3-N-dipropylcyclohexa-3,5-diene-1,3-dicarboxamide
• SMILES: CCCN(CCC)C(=O)C1=CC(F)=CC(C(N)=O)([C@H](Cc2cc(F)cc(F)c2)[C@@H](O)CNCc2ccccc2)C1
• InChI: InChI=1S/C31H38F3N3O3/c1-3-10-37(11-4-2)29(39)23-15-26(34)18-31(17-23,30(35)40)27(14-22-12-24(32)16-25(33)13-22)28(38)20-36-19-21-8-6-5-7-9-21/h5-9,12-13,15-16,18,27-28,36,38H,3-4,10-11,14,17,19-20H2,1-2H3,(H2,35,40)/t27-,28+,31?/m1/s1
• InChIKey: JYTOZZLAGXLNIF-HDYHSKNASA-N
• XLogP: 4.58
• TPSA: 95.66 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 14
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	557.66
LogP ≤ 5	4.58
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 1-[(2S,3R)-4-(benzylamino)-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]-5-fluoro-3-N,3-N-dipropylcyclohexa-3,5-diene-1,3-dicarboxamide?

The IUPAC name of 1-[(2S,3R)-4-(benzylamino)-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]-5-fluoro-3-N,3-N-dipropylcyclohexa-3,5-diene-1,3-dicarboxamide (CID 150765634) is 1-[(2S,3R)-4-(benzylamino)-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]-5-fluoro-3-N,3-N-dipropylcyclohexa-3,5-diene-1,3-dicarboxamide.

What is the SMILES notation for 1-[(2S,3R)-4-(benzylamino)-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]-5-fluoro-3-N,3-N-dipropylcyclohexa-3,5-diene-1,3-dicarboxamide?

The canonical SMILES for 1-[(2S,3R)-4-(benzylamino)-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]-5-fluoro-3-N,3-N-dipropylcyclohexa-3,5-diene-1,3-dicarboxamide is CCCN(CCC)C(=O)C1=CC(F)=CC(C(N)=O)([C@H](Cc2cc(F)cc(F)c2)[C@@H](O)CNCc2ccccc2)C1.

What is the InChIKey of 1-[(2S,3R)-4-(benzylamino)-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]-5-fluoro-3-N,3-N-dipropylcyclohexa-3,5-diene-1,3-dicarboxamide?

The InChIKey is JYTOZZLAGXLNIF-HDYHSKNASA-N. The full InChI is InChI=1S/C31H38F3N3O3/c1-3-10-37(11-4-2)29(39)23-15-26(34)18-31(17-23,30(35)40)27(14-22-12-24(32)16-25(33)13-22)28(38)20-36-19-21-8-6-5-7-9-21/h5-9,12-13,15-16,18,27-28,36,38H,3-4,10-11,14,17,19-20H2,1-2H3,(H2,35,40)/t27-,28+,31?/m1/s1.

What are the key properties of 1-[(2S,3R)-4-(benzylamino)-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]-5-fluoro-3-N,3-N-dipropylcyclohexa-3,5-diene-1,3-dicarboxamide?

1-[(2S,3R)-4-(benzylamino)-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]-5-fluoro-3-N,3-N-dipropylcyclohexa-3,5-diene-1,3-dicarboxamide has a molecular weight of 557.66 g/mol, XLogP of 4.58, 14 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2S,3R)-4-(benzylamino)-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]-5-fluoro-3-N,3-N-dipropylcyclohexa-3,5-diene-1,3-dicarboxamide is sourced from PubChem (CID 150765634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).