2-[4-[(2S,4S)-1-[3,5-bis(trifluoromethyl)benzoyl]-2-[(3,5-difluorophenyl)methyl]piperidin-4-yl]piperazin-1-yl]-N-(2,6-dimethylphenyl)acetamide

C35H36F8N4O2 — CID 86619159

IUPAC2-[4-[(2S,4S)-1-[3,5-bis(trifluoromethyl)benzoyl]-2-[(3,5-difluorophenyl)methyl]piperidin-4-yl]piperazin-1-yl]-N-(2,6-dimethylphenyl)acetamide
SMILESCc1cccc(C)c1NC(=O)CN1CCN([C@H]2CCN(C(=O)c3cc(C(F)(F)F)cc(C(F)(F)F)c3)[C@@H](Cc3cc(F)cc(F)c3)C2)CC1
InChIInChI=1S/C35H36F8N4O2/c1-21-4-3-5-22(2)32(21)44-31(48)20-45-8-10-46(11-9-45)29-6-7-47(30(19-29)14-23-12-27(36)18-28(37)13-23)33(49)24-15-25(34(38,39)40)17-26(16-24)35(41,42)43/h3-5,12-13,15-18,29-30H,6-11,14,19-20H2,1-2H3,(H,44,48)/t29-,30-/m0/s1
InChIKeyABQYOCHWRVDAFS-KYJUHHDHSA-N
MW696.68 g/mol
LogP7.09
Rot. Bonds7

About 2-[4-[(2S,4S)-1-[3,5-bis(trifluoromethyl)benzoyl]-2-[(3,5-difluorophenyl)methyl]piperidin-4-yl]piperazin-1-yl]-N-(2,6-dimethylphenyl)acetamide

2-[4-[(2S,4S)-1-[3,5-bis(trifluoromethyl)benzoyl]-2-[(3,5-difluorophenyl)methyl]piperidin-4-yl]piperazin-1-yl]-N-(2,6-dimethylphenyl)acetamide (PubChem CID 86619159) has the molecular formula C35H36F8N4O2 and a molecular weight of 696.68 g/mol. Its IUPAC name is 2-[4-[(2S,4S)-1-[3,5-bis(trifluoromethyl)benzoyl]-2-[(3,5-difluorophenyl)methyl]piperidin-4-yl]piperazin-1-yl]-N-(2,6-dimethylphenyl)acetamide.

Molecular Properties

Compound Name2-[4-[(2S,4S)-1-[3,5-bis(trifluoromethyl)benzoyl]-2-[(3,5-difluorophenyl)methyl]piperidin-4-yl]piperazin-1-yl]-N-(2,6-dimethylphenyl)acetamide
PubChem CID86619159
Molecular FormulaC35H36F8N4O2
Molecular Weight696.68 g/mol
Exact Mass696.27
IUPAC Name2-[4-[(2S,4S)-1-[3,5-bis(trifluoromethyl)benzoyl]-2-[(3,5-difluorophenyl)methyl]piperidin-4-yl]piperazin-1-yl]-N-(2,6-dimethylphenyl)acetamide
SMILESCc1cccc(C)c1NC(=O)CN1CCN([C@H]2CCN(C(=O)c3cc(C(F)(F)F)cc(C(F)(F)F)c3)[C@@H](Cc3cc(F)cc(F)c3)C2)CC1
InChIInChI=1S/C35H36F8N4O2/c1-21-4-3-5-22(2)32(21)44-31(48)20-45-8-10-46(11-9-45)29-6-7-47(30(19-29)14-23-12-27(36)18-28(37)13-23)33(49)24-15-25(34(38,39)40)17-26(16-24)35(41,42)43/h3-5,12-13,15-18,29-30H,6-11,14,19-20H2,1-2H3,(H,44,48)/t29-,30-/m0/s1
InChIKeyABQYOCHWRVDAFS-KYJUHHDHSA-N
XLogP7.09
TPSA55.89 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500696.68
LogP ≤ 57.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[(2S,4S)-1-[3,5-bis(trifluoromethyl)benzoyl]-2-[(3,5-difluorophenyl)methyl]piperidin-4-yl]piperazin-1-yl]-N-(2,6-dimethylphenyl)acetamide?
The IUPAC name of 2-[4-[(2S,4S)-1-[3,5-bis(trifluoromethyl)benzoyl]-2-[(3,5-difluorophenyl)methyl]piperidin-4-yl]piperazin-1-yl]-N-(2,6-dimethylphenyl)acetamide (CID 86619159) is 2-[4-[(2S,4S)-1-[3,5-bis(trifluoromethyl)benzoyl]-2-[(3,5-difluorophenyl)methyl]piperidin-4-yl]piperazin-1-yl]-N-(2,6-dimethylphenyl)acetamide.
What is the SMILES notation for 2-[4-[(2S,4S)-1-[3,5-bis(trifluoromethyl)benzoyl]-2-[(3,5-difluorophenyl)methyl]piperidin-4-yl]piperazin-1-yl]-N-(2,6-dimethylphenyl)acetamide?
The canonical SMILES for 2-[4-[(2S,4S)-1-[3,5-bis(trifluoromethyl)benzoyl]-2-[(3,5-difluorophenyl)methyl]piperidin-4-yl]piperazin-1-yl]-N-(2,6-dimethylphenyl)acetamide is Cc1cccc(C)c1NC(=O)CN1CCN([C@H]2CCN(C(=O)c3cc(C(F)(F)F)cc(C(F)(F)F)c3)[C@@H](Cc3cc(F)cc(F)c3)C2)CC1.
What is the InChIKey of 2-[4-[(2S,4S)-1-[3,5-bis(trifluoromethyl)benzoyl]-2-[(3,5-difluorophenyl)methyl]piperidin-4-yl]piperazin-1-yl]-N-(2,6-dimethylphenyl)acetamide?
The InChIKey is ABQYOCHWRVDAFS-KYJUHHDHSA-N. The full InChI is InChI=1S/C35H36F8N4O2/c1-21-4-3-5-22(2)32(21)44-31(48)20-45-8-10-46(11-9-45)29-6-7-47(30(19-29)14-23-12-27(36)18-28(37)13-23)33(49)24-15-25(34(38,39)40)17-26(16-24)35(41,42)43/h3-5,12-13,15-18,29-30H,6-11,14,19-20H2,1-2H3,(H,44,48)/t29-,30-/m0/s1.
What are the key properties of 2-[4-[(2S,4S)-1-[3,5-bis(trifluoromethyl)benzoyl]-2-[(3,5-difluorophenyl)methyl]piperidin-4-yl]piperazin-1-yl]-N-(2,6-dimethylphenyl)acetamide?
2-[4-[(2S,4S)-1-[3,5-bis(trifluoromethyl)benzoyl]-2-[(3,5-difluorophenyl)methyl]piperidin-4-yl]piperazin-1-yl]-N-(2,6-dimethylphenyl)acetamide has a molecular weight of 696.68 g/mol, XLogP of 7.09, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(2S,4S)-1-[3,5-bis(trifluoromethyl)benzoyl]-2-[(3,5-difluorophenyl)methyl]piperidin-4-yl]piperazin-1-yl]-N-(2,6-dimethylphenyl)acetamide is sourced from PubChem (CID 86619159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).