phenyl N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[[6-[(dimethylamino)methyl]-3,4-dihydro-2H-chromen-4-yl]amino]-3-hydroxybutan-2-yl]carbamate

C29H33F2N3O4 — CID 10324561

About phenyl N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[[6-[(dimethylamino)methyl]-3,4-dihydro-2H-chromen-4-yl]amino]-3-hydroxybutan-2-yl]carbamate

phenyl N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[[6-[(dimethylamino)methyl]-3,4-dihydro-2H-chromen-4-yl]amino]-3-hydroxybutan-2-yl]carbamate (PubChem CID 10324561) has the molecular formula C29H33F2N3O4 and a molecular weight of 525.60 g/mol. Its IUPAC name is phenyl N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[[6-[(dimethylamino)methyl]-3,4-dihydro-2H-chromen-4-yl]amino]-3-hydroxybutan-2-yl]carbamate.

Molecular Properties

• Compound Name: phenyl N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[[6-[(dimethylamino)methyl]-3,4-dihydro-2H-chromen-4-yl]amino]-3-hydroxybutan-2-yl]carbamate
• PubChem CID: 10324561
• Molecular Formula: C29H33F2N3O4
• Molecular Weight: 525.60 g/mol
• Exact Mass: 525.24
• IUPAC Name: phenyl N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[[6-[(dimethylamino)methyl]-3,4-dihydro-2H-chromen-4-yl]amino]-3-hydroxybutan-2-yl]carbamate
• SMILES: CN(C)Cc1ccc2c(c1)C(NC[C@@H](O)[C@H](Cc1cc(F)cc(F)c1)NC(=O)Oc1ccccc1)CCO2
• InChI: InChI=1S/C29H33F2N3O4/c1-34(2)18-19-8-9-28-24(14-19)25(10-11-37-28)32-17-27(35)26(15-20-12-21(30)16-22(31)13-20)33-29(36)38-23-6-4-3-5-7-23/h3-9,12-14,16,25-27,32,35H,10-11,15,17-18H2,1-2H3,(H,33,36)/t25?,26-,27+/m0/s1
• InChIKey: ZVCGONYMHSLNDI-GDRMZMBQSA-N
• XLogP: 4.20
• TPSA: 83.06 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	525.60
LogP ≤ 5	4.20
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of phenyl N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[[6-[(dimethylamino)methyl]-3,4-dihydro-2H-chromen-4-yl]amino]-3-hydroxybutan-2-yl]carbamate?

The IUPAC name of phenyl N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[[6-[(dimethylamino)methyl]-3,4-dihydro-2H-chromen-4-yl]amino]-3-hydroxybutan-2-yl]carbamate (CID 10324561) is phenyl N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[[6-[(dimethylamino)methyl]-3,4-dihydro-2H-chromen-4-yl]amino]-3-hydroxybutan-2-yl]carbamate.

What is the SMILES notation for phenyl N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[[6-[(dimethylamino)methyl]-3,4-dihydro-2H-chromen-4-yl]amino]-3-hydroxybutan-2-yl]carbamate?

The canonical SMILES for phenyl N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[[6-[(dimethylamino)methyl]-3,4-dihydro-2H-chromen-4-yl]amino]-3-hydroxybutan-2-yl]carbamate is CN(C)Cc1ccc2c(c1)C(NC[C@@H](O)[C@H](Cc1cc(F)cc(F)c1)NC(=O)Oc1ccccc1)CCO2.

What is the InChIKey of phenyl N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[[6-[(dimethylamino)methyl]-3,4-dihydro-2H-chromen-4-yl]amino]-3-hydroxybutan-2-yl]carbamate?

The InChIKey is ZVCGONYMHSLNDI-GDRMZMBQSA-N. The full InChI is InChI=1S/C29H33F2N3O4/c1-34(2)18-19-8-9-28-24(14-19)25(10-11-37-28)32-17-27(35)26(15-20-12-21(30)16-22(31)13-20)33-29(36)38-23-6-4-3-5-7-23/h3-9,12-14,16,25-27,32,35H,10-11,15,17-18H2,1-2H3,(H,33,36)/t25?,26-,27+/m0/s1.

What are the key properties of phenyl N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[[6-[(dimethylamino)methyl]-3,4-dihydro-2H-chromen-4-yl]amino]-3-hydroxybutan-2-yl]carbamate?

phenyl N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[[6-[(dimethylamino)methyl]-3,4-dihydro-2H-chromen-4-yl]amino]-3-hydroxybutan-2-yl]carbamate has a molecular weight of 525.60 g/mol, XLogP of 4.20, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for phenyl N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[[6-[(dimethylamino)methyl]-3,4-dihydro-2H-chromen-4-yl]amino]-3-hydroxybutan-2-yl]carbamate is sourced from PubChem (CID 10324561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).