N-[(1S)-1-[1-(3-methylbutyl)imidazol-2-yl]-2-phenylethyl]-2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetamide

C26H32F3N5O — CID 90281326

IUPACN-[(1S)-1-[1-(3-methylbutyl)imidazol-2-yl]-2-phenylethyl]-2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetamide
SMILESCC(C)CCn1ccnc1[C@H](Cc1ccccc1)NC(=O)Cn1nc(C(F)(F)F)c2c1CCCC2
InChIInChI=1S/C26H32F3N5O/c1-18(2)12-14-33-15-13-30-25(33)21(16-19-8-4-3-5-9-19)31-23(35)17-34-22-11-7-6-10-20(22)24(32-34)26(27,28)29/h3-5,8-9,13,15,18,21H,6-7,10-12,14,16-17H2,1-2H3,(H,31,35)/t21-/m0/s1
InChIKeyTUOJZNIHHZKZCG-NRFANRHFSA-N
MW487.57 g/mol
LogP5.12
Rot. Bonds9

About N-[(1S)-1-[1-(3-methylbutyl)imidazol-2-yl]-2-phenylethyl]-2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetamide

N-[(1S)-1-[1-(3-methylbutyl)imidazol-2-yl]-2-phenylethyl]-2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetamide (PubChem CID 90281326) has the molecular formula C26H32F3N5O and a molecular weight of 487.57 g/mol. Its IUPAC name is N-[(1S)-1-[1-(3-methylbutyl)imidazol-2-yl]-2-phenylethyl]-2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetamide.

Molecular Properties

Compound NameN-[(1S)-1-[1-(3-methylbutyl)imidazol-2-yl]-2-phenylethyl]-2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetamide
PubChem CID90281326
Molecular FormulaC26H32F3N5O
Molecular Weight487.57 g/mol
Exact Mass487.26
IUPAC NameN-[(1S)-1-[1-(3-methylbutyl)imidazol-2-yl]-2-phenylethyl]-2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetamide
SMILESCC(C)CCn1ccnc1[C@H](Cc1ccccc1)NC(=O)Cn1nc(C(F)(F)F)c2c1CCCC2
InChIInChI=1S/C26H32F3N5O/c1-18(2)12-14-33-15-13-30-25(33)21(16-19-8-4-3-5-9-19)31-23(35)17-34-22-11-7-6-10-20(22)24(32-34)26(27,28)29/h3-5,8-9,13,15,18,21H,6-7,10-12,14,16-17H2,1-2H3,(H,31,35)/t21-/m0/s1
InChIKeyTUOJZNIHHZKZCG-NRFANRHFSA-N
XLogP5.12
TPSA64.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.57
LogP ≤ 55.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-[1-(3-methylbutyl)imidazol-2-yl]-2-phenylethyl]-2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetamide?
The IUPAC name of N-[(1S)-1-[1-(3-methylbutyl)imidazol-2-yl]-2-phenylethyl]-2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetamide (CID 90281326) is N-[(1S)-1-[1-(3-methylbutyl)imidazol-2-yl]-2-phenylethyl]-2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetamide.
What is the SMILES notation for N-[(1S)-1-[1-(3-methylbutyl)imidazol-2-yl]-2-phenylethyl]-2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetamide?
The canonical SMILES for N-[(1S)-1-[1-(3-methylbutyl)imidazol-2-yl]-2-phenylethyl]-2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetamide is CC(C)CCn1ccnc1[C@H](Cc1ccccc1)NC(=O)Cn1nc(C(F)(F)F)c2c1CCCC2.
What is the InChIKey of N-[(1S)-1-[1-(3-methylbutyl)imidazol-2-yl]-2-phenylethyl]-2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetamide?
The InChIKey is TUOJZNIHHZKZCG-NRFANRHFSA-N. The full InChI is InChI=1S/C26H32F3N5O/c1-18(2)12-14-33-15-13-30-25(33)21(16-19-8-4-3-5-9-19)31-23(35)17-34-22-11-7-6-10-20(22)24(32-34)26(27,28)29/h3-5,8-9,13,15,18,21H,6-7,10-12,14,16-17H2,1-2H3,(H,31,35)/t21-/m0/s1.
What are the key properties of N-[(1S)-1-[1-(3-methylbutyl)imidazol-2-yl]-2-phenylethyl]-2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetamide?
N-[(1S)-1-[1-(3-methylbutyl)imidazol-2-yl]-2-phenylethyl]-2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetamide has a molecular weight of 487.57 g/mol, XLogP of 5.12, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-[1-(3-methylbutyl)imidazol-2-yl]-2-phenylethyl]-2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetamide is sourced from PubChem (CID 90281326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).