tert-butyl N-[3-[4-[2-[1-[(1S)-1-(4-bromo-3-methylphenyl)ethyl]triazol-4-yl]propan-2-yl]piperazine-1-carbonyl]-2,6-difluorophenyl]carbamate

C30H37BrF2N6O3 — CID 166347292

About tert-butyl N-[3-[4-[2-[1-[(1S)-1-(4-bromo-3-methylphenyl)ethyl]triazol-4-yl]propan-2-yl]piperazine-1-carbonyl]-2,6-difluorophenyl]carbamate

tert-butyl N-[3-[4-[2-[1-[(1S)-1-(4-bromo-3-methylphenyl)ethyl]triazol-4-yl]propan-2-yl]piperazine-1-carbonyl]-2,6-difluorophenyl]carbamate (PubChem CID 166347292) has the molecular formula C30H37BrF2N6O3 and a molecular weight of 647.57 g/mol. Its IUPAC name is tert-butyl N-[3-[4-[2-[1-[(1S)-1-(4-bromo-3-methylphenyl)ethyl]triazol-4-yl]propan-2-yl]piperazine-1-carbonyl]-2,6-difluorophenyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[3-[4-[2-[1-[(1S)-1-(4-bromo-3-methylphenyl)ethyl]triazol-4-yl]propan-2-yl]piperazine-1-carbonyl]-2,6-difluorophenyl]carbamate
• PubChem CID: 166347292
• Molecular Formula: C30H37BrF2N6O3
• Molecular Weight: 647.57 g/mol
• Exact Mass: 646.21
• IUPAC Name: tert-butyl N-[3-[4-[2-[1-[(1S)-1-(4-bromo-3-methylphenyl)ethyl]triazol-4-yl]propan-2-yl]piperazine-1-carbonyl]-2,6-difluorophenyl]carbamate
• SMILES: Cc1cc([C@H](C)n2cc(C(C)(C)N3CCN(C(=O)c4ccc(F)c(NC(=O)OC(C)(C)C)c4F)CC3)nn2)ccc1Br
• InChI: InChI=1S/C30H37BrF2N6O3/c1-18-16-20(8-10-22(18)31)19(2)39-17-24(35-36-39)30(6,7)38-14-12-37(13-15-38)27(40)21-9-11-23(32)26(25(21)33)34-28(41)42-29(3,4)5/h8-11,16-17,19H,12-15H2,1-7H3,(H,34,41)/t19-/m0/s1
• InChIKey: ZOPXYIANMUTTPN-IBGZPJMESA-N
• XLogP: 6.28
• TPSA: 92.59 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	647.57
LogP ≤ 5	6.28
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[4-[2-[1-[(1S)-1-(4-bromo-3-methylphenyl)ethyl]triazol-4-yl]propan-2-yl]piperazine-1-carbonyl]-2,6-difluorophenyl]carbamate?

The IUPAC name of tert-butyl N-[3-[4-[2-[1-[(1S)-1-(4-bromo-3-methylphenyl)ethyl]triazol-4-yl]propan-2-yl]piperazine-1-carbonyl]-2,6-difluorophenyl]carbamate (CID 166347292) is tert-butyl N-[3-[4-[2-[1-[(1S)-1-(4-bromo-3-methylphenyl)ethyl]triazol-4-yl]propan-2-yl]piperazine-1-carbonyl]-2,6-difluorophenyl]carbamate.

What is the SMILES notation for tert-butyl N-[3-[4-[2-[1-[(1S)-1-(4-bromo-3-methylphenyl)ethyl]triazol-4-yl]propan-2-yl]piperazine-1-carbonyl]-2,6-difluorophenyl]carbamate?

The canonical SMILES for tert-butyl N-[3-[4-[2-[1-[(1S)-1-(4-bromo-3-methylphenyl)ethyl]triazol-4-yl]propan-2-yl]piperazine-1-carbonyl]-2,6-difluorophenyl]carbamate is Cc1cc([C@H](C)n2cc(C(C)(C)N3CCN(C(=O)c4ccc(F)c(NC(=O)OC(C)(C)C)c4F)CC3)nn2)ccc1Br.

What is the InChIKey of tert-butyl N-[3-[4-[2-[1-[(1S)-1-(4-bromo-3-methylphenyl)ethyl]triazol-4-yl]propan-2-yl]piperazine-1-carbonyl]-2,6-difluorophenyl]carbamate?

The InChIKey is ZOPXYIANMUTTPN-IBGZPJMESA-N. The full InChI is InChI=1S/C30H37BrF2N6O3/c1-18-16-20(8-10-22(18)31)19(2)39-17-24(35-36-39)30(6,7)38-14-12-37(13-15-38)27(40)21-9-11-23(32)26(25(21)33)34-28(41)42-29(3,4)5/h8-11,16-17,19H,12-15H2,1-7H3,(H,34,41)/t19-/m0/s1.

What are the key properties of tert-butyl N-[3-[4-[2-[1-[(1S)-1-(4-bromo-3-methylphenyl)ethyl]triazol-4-yl]propan-2-yl]piperazine-1-carbonyl]-2,6-difluorophenyl]carbamate?

tert-butyl N-[3-[4-[2-[1-[(1S)-1-(4-bromo-3-methylphenyl)ethyl]triazol-4-yl]propan-2-yl]piperazine-1-carbonyl]-2,6-difluorophenyl]carbamate has a molecular weight of 647.57 g/mol, XLogP of 6.28, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[3-[4-[2-[1-[(1S)-1-(4-bromo-3-methylphenyl)ethyl]triazol-4-yl]propan-2-yl]piperazine-1-carbonyl]-2,6-difluorophenyl]carbamate is sourced from PubChem (CID 166347292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).