tert-butyl N-[2-[4-[5-[6-(3,5-dimethylphenoxy)-2-pyridinyl]-4-[4-(trifluoromethyl)phenyl]imidazol-1-yl]piperidin-1-yl]ethyl]carbamate

C35H40F3N5O3 — CID 155352334

About tert-butyl N-[2-[4-[5-[6-(3,5-dimethylphenoxy)-2-pyridinyl]-4-[4-(trifluoromethyl)phenyl]imidazol-1-yl]piperidin-1-yl]ethyl]carbamate

tert-butyl N-[2-[4-[5-[6-(3,5-dimethylphenoxy)-2-pyridinyl]-4-[4-(trifluoromethyl)phenyl]imidazol-1-yl]piperidin-1-yl]ethyl]carbamate (PubChem CID 155352334) has the molecular formula C35H40F3N5O3 and a molecular weight of 635.73 g/mol. Its IUPAC name is tert-butyl N-[2-[4-[5-[6-(3,5-dimethylphenoxy)-2-pyridinyl]-4-[4-(trifluoromethyl)phenyl]imidazol-1-yl]piperidin-1-yl]ethyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[2-[4-[5-[6-(3,5-dimethylphenoxy)-2-pyridinyl]-4-[4-(trifluoromethyl)phenyl]imidazol-1-yl]piperidin-1-yl]ethyl]carbamate
• PubChem CID: 155352334
• Molecular Formula: C35H40F3N5O3
• Molecular Weight: 635.73 g/mol
• Exact Mass: 635.31
• IUPAC Name: tert-butyl N-[2-[4-[5-[6-(3,5-dimethylphenoxy)-2-pyridinyl]-4-[4-(trifluoromethyl)phenyl]imidazol-1-yl]piperidin-1-yl]ethyl]carbamate
• SMILES: Cc1cc(C)cc(Oc2cccc(-c3c(-c4ccc(C(F)(F)F)cc4)ncn3C3CCN(CCNC(=O)OC(C)(C)C)CC3)n2)c1
• InChI: InChI=1S/C35H40F3N5O3/c1-23-19-24(2)21-28(20-23)45-30-8-6-7-29(41-30)32-31(25-9-11-26(12-10-25)35(36,37)38)40-22-43(32)27-13-16-42(17-14-27)18-15-39-33(44)46-34(3,4)5/h6-12,19-22,27H,13-18H2,1-5H3,(H,39,44)
• InChIKey: BJMJKOYUNXEMOP-UHFFFAOYSA-N
• XLogP: 8.20
• TPSA: 81.51 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	635.73
LogP ≤ 5	8.20
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[4-[5-[6-(3,5-dimethylphenoxy)-2-pyridinyl]-4-[4-(trifluoromethyl)phenyl]imidazol-1-yl]piperidin-1-yl]ethyl]carbamate?

The IUPAC name of tert-butyl N-[2-[4-[5-[6-(3,5-dimethylphenoxy)-2-pyridinyl]-4-[4-(trifluoromethyl)phenyl]imidazol-1-yl]piperidin-1-yl]ethyl]carbamate (CID 155352334) is tert-butyl N-[2-[4-[5-[6-(3,5-dimethylphenoxy)-2-pyridinyl]-4-[4-(trifluoromethyl)phenyl]imidazol-1-yl]piperidin-1-yl]ethyl]carbamate.

What is the SMILES notation for tert-butyl N-[2-[4-[5-[6-(3,5-dimethylphenoxy)-2-pyridinyl]-4-[4-(trifluoromethyl)phenyl]imidazol-1-yl]piperidin-1-yl]ethyl]carbamate?

The canonical SMILES for tert-butyl N-[2-[4-[5-[6-(3,5-dimethylphenoxy)-2-pyridinyl]-4-[4-(trifluoromethyl)phenyl]imidazol-1-yl]piperidin-1-yl]ethyl]carbamate is Cc1cc(C)cc(Oc2cccc(-c3c(-c4ccc(C(F)(F)F)cc4)ncn3C3CCN(CCNC(=O)OC(C)(C)C)CC3)n2)c1.

What is the InChIKey of tert-butyl N-[2-[4-[5-[6-(3,5-dimethylphenoxy)-2-pyridinyl]-4-[4-(trifluoromethyl)phenyl]imidazol-1-yl]piperidin-1-yl]ethyl]carbamate?

The InChIKey is BJMJKOYUNXEMOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H40F3N5O3/c1-23-19-24(2)21-28(20-23)45-30-8-6-7-29(41-30)32-31(25-9-11-26(12-10-25)35(36,37)38)40-22-43(32)27-13-16-42(17-14-27)18-15-39-33(44)46-34(3,4)5/h6-12,19-22,27H,13-18H2,1-5H3,(H,39,44).

What are the key properties of tert-butyl N-[2-[4-[5-[6-(3,5-dimethylphenoxy)-2-pyridinyl]-4-[4-(trifluoromethyl)phenyl]imidazol-1-yl]piperidin-1-yl]ethyl]carbamate?

tert-butyl N-[2-[4-[5-[6-(3,5-dimethylphenoxy)-2-pyridinyl]-4-[4-(trifluoromethyl)phenyl]imidazol-1-yl]piperidin-1-yl]ethyl]carbamate has a molecular weight of 635.73 g/mol, XLogP of 8.20, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[2-[4-[5-[6-(3,5-dimethylphenoxy)-2-pyridinyl]-4-[4-(trifluoromethyl)phenyl]imidazol-1-yl]piperidin-1-yl]ethyl]carbamate is sourced from PubChem (CID 155352334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).