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

C34H40F3N7O2 — CID 155352319

IUPACtert-butyl N-[2-[4-[5-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-4-[4-(trifluoromethyl)phenyl]imidazol-1-yl]piperidin-1-yl]ethyl]carbamate
SMILESCc1cc(C)cc(Nc2nccc(-c3c(-c4ccc(C(F)(F)F)cc4)ncn3C3CCN(CCNC(=O)OC(C)(C)C)CC3)n2)c1
InChIInChI=1S/C34H40F3N7O2/c1-22-18-23(2)20-26(19-22)41-31-38-13-10-28(42-31)30-29(24-6-8-25(9-7-24)34(35,36)37)40-21-44(30)27-11-15-43(16-12-27)17-14-39-32(45)46-33(3,4)5/h6-10,13,18-21,27H,11-12,14-17H2,1-5H3,(H,39,45)(H,38,41,42)
InChIKeySFVKMHMYKOYADJ-UHFFFAOYSA-N
MW635.74 g/mol
LogP7.55
Rot. Bonds8

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

tert-butyl N-[2-[4-[5-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-4-[4-(trifluoromethyl)phenyl]imidazol-1-yl]piperidin-1-yl]ethyl]carbamate (PubChem CID 155352319) has the molecular formula C34H40F3N7O2 and a molecular weight of 635.74 g/mol. Its IUPAC name is tert-butyl N-[2-[4-[5-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-4-[4-(trifluoromethyl)phenyl]imidazol-1-yl]piperidin-1-yl]ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[4-[5-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-4-[4-(trifluoromethyl)phenyl]imidazol-1-yl]piperidin-1-yl]ethyl]carbamate
PubChem CID155352319
Molecular FormulaC34H40F3N7O2
Molecular Weight635.74 g/mol
Exact Mass635.32
IUPAC Nametert-butyl N-[2-[4-[5-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-4-[4-(trifluoromethyl)phenyl]imidazol-1-yl]piperidin-1-yl]ethyl]carbamate
SMILESCc1cc(C)cc(Nc2nccc(-c3c(-c4ccc(C(F)(F)F)cc4)ncn3C3CCN(CCNC(=O)OC(C)(C)C)CC3)n2)c1
InChIInChI=1S/C34H40F3N7O2/c1-22-18-23(2)20-26(19-22)41-31-38-13-10-28(42-31)30-29(24-6-8-25(9-7-24)34(35,36)37)40-21-44(30)27-11-15-43(16-12-27)17-14-39-32(45)46-33(3,4)5/h6-10,13,18-21,27H,11-12,14-17H2,1-5H3,(H,39,45)(H,38,41,42)
InChIKeySFVKMHMYKOYADJ-UHFFFAOYSA-N
XLogP7.55
TPSA97.20 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500635.74
LogP ≤ 57.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[4-[5-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-4-[4-(trifluoromethyl)phenyl]imidazol-1-yl]piperidin-1-yl]ethyl]carbamate?
The IUPAC name of tert-butyl N-[2-[4-[5-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-4-[4-(trifluoromethyl)phenyl]imidazol-1-yl]piperidin-1-yl]ethyl]carbamate (CID 155352319) is tert-butyl N-[2-[4-[5-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-4-[4-(trifluoromethyl)phenyl]imidazol-1-yl]piperidin-1-yl]ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[4-[5-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-4-[4-(trifluoromethyl)phenyl]imidazol-1-yl]piperidin-1-yl]ethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[4-[5-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-4-[4-(trifluoromethyl)phenyl]imidazol-1-yl]piperidin-1-yl]ethyl]carbamate is Cc1cc(C)cc(Nc2nccc(-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-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-4-[4-(trifluoromethyl)phenyl]imidazol-1-yl]piperidin-1-yl]ethyl]carbamate?
The InChIKey is SFVKMHMYKOYADJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H40F3N7O2/c1-22-18-23(2)20-26(19-22)41-31-38-13-10-28(42-31)30-29(24-6-8-25(9-7-24)34(35,36)37)40-21-44(30)27-11-15-43(16-12-27)17-14-39-32(45)46-33(3,4)5/h6-10,13,18-21,27H,11-12,14-17H2,1-5H3,(H,39,45)(H,38,41,42).
What are the key properties of tert-butyl N-[2-[4-[5-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-4-[4-(trifluoromethyl)phenyl]imidazol-1-yl]piperidin-1-yl]ethyl]carbamate?
tert-butyl N-[2-[4-[5-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-4-[4-(trifluoromethyl)phenyl]imidazol-1-yl]piperidin-1-yl]ethyl]carbamate has a molecular weight of 635.74 g/mol, XLogP of 7.55, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[4-[5-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-4-[4-(trifluoromethyl)phenyl]imidazol-1-yl]piperidin-1-yl]ethyl]carbamate is sourced from PubChem (CID 155352319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).