tert-butyl N-[1-(3,5-difluorophenyl)-3-hydroxy-4-[[1-[3-(3,3,3-trifluoroprop-1-en-2-yl)phenyl]cyclopropyl]amino]butan-2-yl]carbamate;N-[1-(3,5-difluorophenyl)-3-hydroxy-4-[[1-[3-(3,3,3-trifluoroprop-1-en-2-yl)phenyl]cyclopropyl]amino]butan-2-yl]acetamide

C51H56F10N4O5 — CID 160967111

About tert-butyl N-[1-(3,5-difluorophenyl)-3-hydroxy-4-[[1-[3-(3,3,3-trifluoroprop-1-en-2-yl)phenyl]cyclopropyl]amino]butan-2-yl]carbamate;N-[1-(3,5-difluorophenyl)-3-hydroxy-4-[[1-[3-(3,3,3-trifluoroprop-1-en-2-yl)phenyl]cyclopropyl]amino]butan-2-yl]acetamide

tert-butyl N-[1-(3,5-difluorophenyl)-3-hydroxy-4-[[1-[3-(3,3,3-trifluoroprop-1-en-2-yl)phenyl]cyclopropyl]amino]butan-2-yl]carbamate;N-[1-(3,5-difluorophenyl)-3-hydroxy-4-[[1-[3-(3,3,3-trifluoroprop-1-en-2-yl)phenyl]cyclopropyl]amino]butan-2-yl]acetamide (PubChem CID 160967111) has the molecular formula C51H56F10N4O5 and a molecular weight of 995.01 g/mol. Its IUPAC name is tert-butyl N-[1-(3,5-difluorophenyl)-3-hydroxy-4-[[1-[3-(3,3,3-trifluoroprop-1-en-2-yl)phenyl]cyclopropyl]amino]butan-2-yl]carbamate;N-[1-(3,5-difluorophenyl)-3-hydroxy-4-[[1-[3-(3,3,3-trifluoroprop-1-en-2-yl)phenyl]cyclopropyl]amino]butan-2-yl]acetamide.

Molecular Properties

• Compound Name: tert-butyl N-[1-(3,5-difluorophenyl)-3-hydroxy-4-[[1-[3-(3,3,3-trifluoroprop-1-en-2-yl)phenyl]cyclopropyl]amino]butan-2-yl]carbamate;N-[1-(3,5-difluorophenyl)-3-hydroxy-4-[[1-[3-(3,3,3-trifluoroprop-1-en-2-yl)phenyl]cyclopropyl]amino]butan-2-yl]acetamide
• PubChem CID: 160967111
• Molecular Formula: C51H56F10N4O5
• Molecular Weight: 995.01 g/mol
• Exact Mass: 994.41
• IUPAC Name: tert-butyl N-[1-(3,5-difluorophenyl)-3-hydroxy-4-[[1-[3-(3,3,3-trifluoroprop-1-en-2-yl)phenyl]cyclopropyl]amino]butan-2-yl]carbamate;N-[1-(3,5-difluorophenyl)-3-hydroxy-4-[[1-[3-(3,3,3-trifluoroprop-1-en-2-yl)phenyl]cyclopropyl]amino]butan-2-yl]acetamide
• SMILES: C=C(c1cccc(C2(NCC(O)C(Cc3cc(F)cc(F)c3)NC(=O)OC(C)(C)C)CC2)c1)C(F)(F)F.C=C(c1cccc(C2(NCC(O)C(Cc3cc(F)cc(F)c3)NC(C)=O)CC2)c1)C(F)(F)F
• InChI: InChI=1S/C27H31F5N2O3.C24H25F5N2O2/c1-16(27(30,31)32)18-6-5-7-19(13-18)26(8-9-26)33-15-23(35)22(34-24(36)37-25(2,3)4)12-17-10-20(28)14-21(29)11-17;1-14(24(27,28)29)17-4-3-5-18(11-17)23(6-7-23)30-13-22(33)21(31-15(2)32)10-16-8-19(25)12-20(26)9-16/h5-7,10-11,13-14,22-23,33,35H,1,8-9,12,15H2,2-4H3,(H,34,36);3-5,8-9,11-12,21-22,30,33H,1,6-7,10,13H2,2H3,(H,31,32)
• InChIKey: SXTOPONPOZGKHM-UHFFFAOYSA-N
• XLogP: 9.84
• TPSA: 131.95 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 7
• Rotatable Bonds: 18
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	995.01
LogP ≤ 5	9.84
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-(3,5-difluorophenyl)-3-hydroxy-4-[[1-[3-(3,3,3-trifluoroprop-1-en-2-yl)phenyl]cyclopropyl]amino]butan-2-yl]carbamate;N-[1-(3,5-difluorophenyl)-3-hydroxy-4-[[1-[3-(3,3,3-trifluoroprop-1-en-2-yl)phenyl]cyclopropyl]amino]butan-2-yl]acetamide?

The IUPAC name of tert-butyl N-[1-(3,5-difluorophenyl)-3-hydroxy-4-[[1-[3-(3,3,3-trifluoroprop-1-en-2-yl)phenyl]cyclopropyl]amino]butan-2-yl]carbamate;N-[1-(3,5-difluorophenyl)-3-hydroxy-4-[[1-[3-(3,3,3-trifluoroprop-1-en-2-yl)phenyl]cyclopropyl]amino]butan-2-yl]acetamide (CID 160967111) is tert-butyl N-[1-(3,5-difluorophenyl)-3-hydroxy-4-[[1-[3-(3,3,3-trifluoroprop-1-en-2-yl)phenyl]cyclopropyl]amino]butan-2-yl]carbamate;N-[1-(3,5-difluorophenyl)-3-hydroxy-4-[[1-[3-(3,3,3-trifluoroprop-1-en-2-yl)phenyl]cyclopropyl]amino]butan-2-yl]acetamide.

What is the SMILES notation for tert-butyl N-[1-(3,5-difluorophenyl)-3-hydroxy-4-[[1-[3-(3,3,3-trifluoroprop-1-en-2-yl)phenyl]cyclopropyl]amino]butan-2-yl]carbamate;N-[1-(3,5-difluorophenyl)-3-hydroxy-4-[[1-[3-(3,3,3-trifluoroprop-1-en-2-yl)phenyl]cyclopropyl]amino]butan-2-yl]acetamide?

The canonical SMILES for tert-butyl N-[1-(3,5-difluorophenyl)-3-hydroxy-4-[[1-[3-(3,3,3-trifluoroprop-1-en-2-yl)phenyl]cyclopropyl]amino]butan-2-yl]carbamate;N-[1-(3,5-difluorophenyl)-3-hydroxy-4-[[1-[3-(3,3,3-trifluoroprop-1-en-2-yl)phenyl]cyclopropyl]amino]butan-2-yl]acetamide is C=C(c1cccc(C2(NCC(O)C(Cc3cc(F)cc(F)c3)NC(=O)OC(C)(C)C)CC2)c1)C(F)(F)F.C=C(c1cccc(C2(NCC(O)C(Cc3cc(F)cc(F)c3)NC(C)=O)CC2)c1)C(F)(F)F.

What is the InChIKey of tert-butyl N-[1-(3,5-difluorophenyl)-3-hydroxy-4-[[1-[3-(3,3,3-trifluoroprop-1-en-2-yl)phenyl]cyclopropyl]amino]butan-2-yl]carbamate;N-[1-(3,5-difluorophenyl)-3-hydroxy-4-[[1-[3-(3,3,3-trifluoroprop-1-en-2-yl)phenyl]cyclopropyl]amino]butan-2-yl]acetamide?

The InChIKey is SXTOPONPOZGKHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31F5N2O3.C24H25F5N2O2/c1-16(27(30,31)32)18-6-5-7-19(13-18)26(8-9-26)33-15-23(35)22(34-24(36)37-25(2,3)4)12-17-10-20(28)14-21(29)11-17;1-14(24(27,28)29)17-4-3-5-18(11-17)23(6-7-23)30-13-22(33)21(31-15(2)32)10-16-8-19(25)12-20(26)9-16/h5-7,10-11,13-14,22-23,33,35H,1,8-9,12,15H2,2-4H3,(H,34,36);3-5,8-9,11-12,21-22,30,33H,1,6-7,10,13H2,2H3,(H,31,32).

What are the key properties of tert-butyl N-[1-(3,5-difluorophenyl)-3-hydroxy-4-[[1-[3-(3,3,3-trifluoroprop-1-en-2-yl)phenyl]cyclopropyl]amino]butan-2-yl]carbamate;N-[1-(3,5-difluorophenyl)-3-hydroxy-4-[[1-[3-(3,3,3-trifluoroprop-1-en-2-yl)phenyl]cyclopropyl]amino]butan-2-yl]acetamide?

tert-butyl N-[1-(3,5-difluorophenyl)-3-hydroxy-4-[[1-[3-(3,3,3-trifluoroprop-1-en-2-yl)phenyl]cyclopropyl]amino]butan-2-yl]carbamate;N-[1-(3,5-difluorophenyl)-3-hydroxy-4-[[1-[3-(3,3,3-trifluoroprop-1-en-2-yl)phenyl]cyclopropyl]amino]butan-2-yl]acetamide has a molecular weight of 995.01 g/mol, XLogP of 9.84, 18 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[1-(3,5-difluorophenyl)-3-hydroxy-4-[[1-[3-(3,3,3-trifluoroprop-1-en-2-yl)phenyl]cyclopropyl]amino]butan-2-yl]carbamate;N-[1-(3,5-difluorophenyl)-3-hydroxy-4-[[1-[3-(3,3,3-trifluoroprop-1-en-2-yl)phenyl]cyclopropyl]amino]butan-2-yl]acetamide is sourced from PubChem (CID 160967111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).