phenyl N-[(3R)-1-(3,5-difluorophenyl)-4-[[(1S)-7-ethyl-1,2,3,4-tetrahydronaphthalen-1-yl]amino]-3-hydroxybutan-2-yl]carbamate

C29H32F2N2O3 — CID 10074470

About phenyl N-[(3R)-1-(3,5-difluorophenyl)-4-[[(1S)-7-ethyl-1,2,3,4-tetrahydronaphthalen-1-yl]amino]-3-hydroxybutan-2-yl]carbamate

phenyl N-[(3R)-1-(3,5-difluorophenyl)-4-[[(1S)-7-ethyl-1,2,3,4-tetrahydronaphthalen-1-yl]amino]-3-hydroxybutan-2-yl]carbamate (PubChem CID 10074470) has the molecular formula C29H32F2N2O3 and a molecular weight of 494.58 g/mol. Its IUPAC name is phenyl N-[(3R)-1-(3,5-difluorophenyl)-4-[[(1S)-7-ethyl-1,2,3,4-tetrahydronaphthalen-1-yl]amino]-3-hydroxybutan-2-yl]carbamate.

Molecular Properties

• Compound Name: phenyl N-[(3R)-1-(3,5-difluorophenyl)-4-[[(1S)-7-ethyl-1,2,3,4-tetrahydronaphthalen-1-yl]amino]-3-hydroxybutan-2-yl]carbamate
• PubChem CID: 10074470
• Molecular Formula: C29H32F2N2O3
• Molecular Weight: 494.58 g/mol
• Exact Mass: 494.24
• IUPAC Name: phenyl N-[(3R)-1-(3,5-difluorophenyl)-4-[[(1S)-7-ethyl-1,2,3,4-tetrahydronaphthalen-1-yl]amino]-3-hydroxybutan-2-yl]carbamate
• SMILES: CCc1ccc2c(c1)[C@@H](NC[C@@H](O)C(Cc1cc(F)cc(F)c1)NC(=O)Oc1ccccc1)CCC2
• InChI: InChI=1S/C29H32F2N2O3/c1-2-19-11-12-21-7-6-10-26(25(21)15-19)32-18-28(34)27(16-20-13-22(30)17-23(31)14-20)33-29(35)36-24-8-4-3-5-9-24/h3-5,8-9,11-15,17,26-28,32,34H,2,6-7,10,16,18H2,1H3,(H,33,35)/t26-,27?,28+/m0/s1
• InChIKey: ZZXRFSDVACDVLU-RSTHSURTSA-N
• XLogP: 5.26
• TPSA: 70.59 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	494.58
LogP ≤ 5	5.26
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of phenyl N-[(3R)-1-(3,5-difluorophenyl)-4-[[(1S)-7-ethyl-1,2,3,4-tetrahydronaphthalen-1-yl]amino]-3-hydroxybutan-2-yl]carbamate?

The IUPAC name of phenyl N-[(3R)-1-(3,5-difluorophenyl)-4-[[(1S)-7-ethyl-1,2,3,4-tetrahydronaphthalen-1-yl]amino]-3-hydroxybutan-2-yl]carbamate (CID 10074470) is phenyl N-[(3R)-1-(3,5-difluorophenyl)-4-[[(1S)-7-ethyl-1,2,3,4-tetrahydronaphthalen-1-yl]amino]-3-hydroxybutan-2-yl]carbamate.

What is the SMILES notation for phenyl N-[(3R)-1-(3,5-difluorophenyl)-4-[[(1S)-7-ethyl-1,2,3,4-tetrahydronaphthalen-1-yl]amino]-3-hydroxybutan-2-yl]carbamate?

The canonical SMILES for phenyl N-[(3R)-1-(3,5-difluorophenyl)-4-[[(1S)-7-ethyl-1,2,3,4-tetrahydronaphthalen-1-yl]amino]-3-hydroxybutan-2-yl]carbamate is CCc1ccc2c(c1)[C@@H](NC[C@@H](O)C(Cc1cc(F)cc(F)c1)NC(=O)Oc1ccccc1)CCC2.

What is the InChIKey of phenyl N-[(3R)-1-(3,5-difluorophenyl)-4-[[(1S)-7-ethyl-1,2,3,4-tetrahydronaphthalen-1-yl]amino]-3-hydroxybutan-2-yl]carbamate?

The InChIKey is ZZXRFSDVACDVLU-RSTHSURTSA-N. The full InChI is InChI=1S/C29H32F2N2O3/c1-2-19-11-12-21-7-6-10-26(25(21)15-19)32-18-28(34)27(16-20-13-22(30)17-23(31)14-20)33-29(35)36-24-8-4-3-5-9-24/h3-5,8-9,11-15,17,26-28,32,34H,2,6-7,10,16,18H2,1H3,(H,33,35)/t26-,27?,28+/m0/s1.

What are the key properties of phenyl N-[(3R)-1-(3,5-difluorophenyl)-4-[[(1S)-7-ethyl-1,2,3,4-tetrahydronaphthalen-1-yl]amino]-3-hydroxybutan-2-yl]carbamate?

phenyl N-[(3R)-1-(3,5-difluorophenyl)-4-[[(1S)-7-ethyl-1,2,3,4-tetrahydronaphthalen-1-yl]amino]-3-hydroxybutan-2-yl]carbamate has a molecular weight of 494.58 g/mol, XLogP of 5.26, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for phenyl N-[(3R)-1-(3,5-difluorophenyl)-4-[[(1S)-7-ethyl-1,2,3,4-tetrahydronaphthalen-1-yl]amino]-3-hydroxybutan-2-yl]carbamate is sourced from PubChem (CID 10074470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).