1-[(2S)-2-tert-butyl-4-[(2-propoxyphenyl)-[4-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]-2-piperidin-4-ylethanone

C32H44F3N3O3 — CID 71219966

IUPAC1-[(2S)-2-tert-butyl-4-[(2-propoxyphenyl)-[4-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]-2-piperidin-4-ylethanone
SMILESCCCOc1ccccc1C(c1ccc(OC(F)(F)F)cc1)N1CCN(C(=O)CC2CCNCC2)[C@@H](C(C)(C)C)C1
InChIInChI=1S/C32H44F3N3O3/c1-5-20-40-27-9-7-6-8-26(27)30(24-10-12-25(13-11-24)41-32(33,34)35)37-18-19-38(28(22-37)31(2,3)4)29(39)21-23-14-16-36-17-15-23/h6-13,23,28,30,36H,5,14-22H2,1-4H3/t28-,30?/m1/s1
InChIKeyZJVZWYFOOTXJSZ-KFMIKNBQSA-N
MW575.72 g/mol
LogP6.41
Rot. Bonds9

About 1-[(2S)-2-tert-butyl-4-[(2-propoxyphenyl)-[4-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]-2-piperidin-4-ylethanone

1-[(2S)-2-tert-butyl-4-[(2-propoxyphenyl)-[4-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]-2-piperidin-4-ylethanone (PubChem CID 71219966) has the molecular formula C32H44F3N3O3 and a molecular weight of 575.72 g/mol. Its IUPAC name is 1-[(2S)-2-tert-butyl-4-[(2-propoxyphenyl)-[4-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]-2-piperidin-4-ylethanone.

Molecular Properties

Compound Name1-[(2S)-2-tert-butyl-4-[(2-propoxyphenyl)-[4-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]-2-piperidin-4-ylethanone
PubChem CID71219966
Molecular FormulaC32H44F3N3O3
Molecular Weight575.72 g/mol
Exact Mass575.33
IUPAC Name1-[(2S)-2-tert-butyl-4-[(2-propoxyphenyl)-[4-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]-2-piperidin-4-ylethanone
SMILESCCCOc1ccccc1C(c1ccc(OC(F)(F)F)cc1)N1CCN(C(=O)CC2CCNCC2)[C@@H](C(C)(C)C)C1
InChIInChI=1S/C32H44F3N3O3/c1-5-20-40-27-9-7-6-8-26(27)30(24-10-12-25(13-11-24)41-32(33,34)35)37-18-19-38(28(22-37)31(2,3)4)29(39)21-23-14-16-36-17-15-23/h6-13,23,28,30,36H,5,14-22H2,1-4H3/t28-,30?/m1/s1
InChIKeyZJVZWYFOOTXJSZ-KFMIKNBQSA-N
XLogP6.41
TPSA54.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500575.72
LogP ≤ 56.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-2-tert-butyl-4-[(2-propoxyphenyl)-[4-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]-2-piperidin-4-ylethanone?
The IUPAC name of 1-[(2S)-2-tert-butyl-4-[(2-propoxyphenyl)-[4-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]-2-piperidin-4-ylethanone (CID 71219966) is 1-[(2S)-2-tert-butyl-4-[(2-propoxyphenyl)-[4-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]-2-piperidin-4-ylethanone.
What is the SMILES notation for 1-[(2S)-2-tert-butyl-4-[(2-propoxyphenyl)-[4-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]-2-piperidin-4-ylethanone?
The canonical SMILES for 1-[(2S)-2-tert-butyl-4-[(2-propoxyphenyl)-[4-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]-2-piperidin-4-ylethanone is CCCOc1ccccc1C(c1ccc(OC(F)(F)F)cc1)N1CCN(C(=O)CC2CCNCC2)[C@@H](C(C)(C)C)C1.
What is the InChIKey of 1-[(2S)-2-tert-butyl-4-[(2-propoxyphenyl)-[4-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]-2-piperidin-4-ylethanone?
The InChIKey is ZJVZWYFOOTXJSZ-KFMIKNBQSA-N. The full InChI is InChI=1S/C32H44F3N3O3/c1-5-20-40-27-9-7-6-8-26(27)30(24-10-12-25(13-11-24)41-32(33,34)35)37-18-19-38(28(22-37)31(2,3)4)29(39)21-23-14-16-36-17-15-23/h6-13,23,28,30,36H,5,14-22H2,1-4H3/t28-,30?/m1/s1.
What are the key properties of 1-[(2S)-2-tert-butyl-4-[(2-propoxyphenyl)-[4-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]-2-piperidin-4-ylethanone?
1-[(2S)-2-tert-butyl-4-[(2-propoxyphenyl)-[4-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]-2-piperidin-4-ylethanone has a molecular weight of 575.72 g/mol, XLogP of 6.41, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-2-tert-butyl-4-[(2-propoxyphenyl)-[4-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]-2-piperidin-4-ylethanone is sourced from PubChem (CID 71219966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).