methyl 3-methyl-2-[[2-phenyl-2-[1-[4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl]piperidin-4-yl]acetyl]amino]pentanoate

C40H42F3N3O4 — CID 59127999

IUPACmethyl 3-methyl-2-[[2-phenyl-2-[1-[4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl]piperidin-4-yl]acetyl]amino]pentanoate
SMILESCCC(C)C(NC(=O)C(c1ccccc1)C1CCN(c2ccc(NC(=O)c3ccccc3-c3ccc(C(F)(F)F)cc3)cc2)CC1)C(=O)OC
InChIInChI=1S/C40H42F3N3O4/c1-4-26(2)36(39(49)50-3)45-38(48)35(28-10-6-5-7-11-28)29-22-24-46(25-23-29)32-20-18-31(19-21-32)44-37(47)34-13-9-8-12-33(34)27-14-16-30(17-15-27)40(41,42)43/h5-21,26,29,35-36H,4,22-25H2,1-3H3,(H,44,47)(H,45,48)
InChIKeyQGUMZDZZVAAWDA-UHFFFAOYSA-N
MW685.79 g/mol
LogP8.33
Rot. Bonds11

About methyl 3-methyl-2-[[2-phenyl-2-[1-[4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl]piperidin-4-yl]acetyl]amino]pentanoate

methyl 3-methyl-2-[[2-phenyl-2-[1-[4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl]piperidin-4-yl]acetyl]amino]pentanoate (PubChem CID 59127999) has the molecular formula C40H42F3N3O4 and a molecular weight of 685.79 g/mol. Its IUPAC name is methyl 3-methyl-2-[[2-phenyl-2-[1-[4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl]piperidin-4-yl]acetyl]amino]pentanoate.

Molecular Properties

Compound Namemethyl 3-methyl-2-[[2-phenyl-2-[1-[4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl]piperidin-4-yl]acetyl]amino]pentanoate
PubChem CID59127999
Molecular FormulaC40H42F3N3O4
Molecular Weight685.79 g/mol
Exact Mass685.31
IUPAC Namemethyl 3-methyl-2-[[2-phenyl-2-[1-[4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl]piperidin-4-yl]acetyl]amino]pentanoate
SMILESCCC(C)C(NC(=O)C(c1ccccc1)C1CCN(c2ccc(NC(=O)c3ccccc3-c3ccc(C(F)(F)F)cc3)cc2)CC1)C(=O)OC
InChIInChI=1S/C40H42F3N3O4/c1-4-26(2)36(39(49)50-3)45-38(48)35(28-10-6-5-7-11-28)29-22-24-46(25-23-29)32-20-18-31(19-21-32)44-37(47)34-13-9-8-12-33(34)27-14-16-30(17-15-27)40(41,42)43/h5-21,26,29,35-36H,4,22-25H2,1-3H3,(H,44,47)(H,45,48)
InChIKeyQGUMZDZZVAAWDA-UHFFFAOYSA-N
XLogP8.33
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500685.79
LogP ≤ 58.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

dimethyl 2-[[2-phenyl-2-[1-[4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl]piperidin-4-yl]acetyl]amino]pentanedioate
CID 59127956
ethyl 2-[methyl-[1-[4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl]piperidin-4-yl]amino]-2-phenylacetate
CID 58741368
ethyl 2-[[2-[1-[4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl]piperidin-4-yl]acetyl]amino]propanoate
CID 58869909
2-(oxan-2-yloxy)ethyl 2-phenyl-2-[1-[4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl]piperidin-4-yl]acetate
CID 59128011
N-[4-[4-[2-oxo-1-phenyl-2-(propan-2-ylamino)ethyl]piperazin-1-yl]phenyl]-2-[4-(trifluoromethyl)phenyl]benzamide
CID 20774065
N-[4-[3-[[2-(ethylamino)-2-oxo-1-phenylethyl]amino]pyrrolidin-1-yl]phenyl]-2-[4-(trifluoromethyl)phenyl]benzamide
CID 58741445
N-[4-[4-(2-anilino-2-oxo-1-phenylethyl)piperidin-1-yl]phenyl]-2-(3-methylphenyl)benzamide
CID 20773857
methyl 2-[methyl-[1-[4-[(2-phenylbenzoyl)amino]phenyl]piperidin-4-yl]amino]-2-phenylacetate
CID 58741451
(2S)-4-methyl-2-[[2-phenyl-2-[4-[4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl]piperazin-1-yl]acetyl]amino]pentanoic acid
CID 150996120
methyl 2-phenyl-2-[4-[4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]anilino]piperidin-1-yl]acetate
CID 58741353
methyl (2R)-2-phenyl-2-[4-[4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl]piperidin-1-yl]acetate
CID 56842069
N-[4-[4-[2-oxo-1-phenyl-2-(prop-2-enylamino)ethyl]piperazin-1-yl]phenyl]-2-[4-(trifluoromethyl)phenyl]benzamide
CID 20773998

Frequently Asked Questions

What is the IUPAC name of methyl 3-methyl-2-[[2-phenyl-2-[1-[4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl]piperidin-4-yl]acetyl]amino]pentanoate?
The IUPAC name of methyl 3-methyl-2-[[2-phenyl-2-[1-[4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl]piperidin-4-yl]acetyl]amino]pentanoate (CID 59127999) is methyl 3-methyl-2-[[2-phenyl-2-[1-[4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl]piperidin-4-yl]acetyl]amino]pentanoate.
What is the SMILES notation for methyl 3-methyl-2-[[2-phenyl-2-[1-[4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl]piperidin-4-yl]acetyl]amino]pentanoate?
The canonical SMILES for methyl 3-methyl-2-[[2-phenyl-2-[1-[4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl]piperidin-4-yl]acetyl]amino]pentanoate is CCC(C)C(NC(=O)C(c1ccccc1)C1CCN(c2ccc(NC(=O)c3ccccc3-c3ccc(C(F)(F)F)cc3)cc2)CC1)C(=O)OC.
What is the InChIKey of methyl 3-methyl-2-[[2-phenyl-2-[1-[4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl]piperidin-4-yl]acetyl]amino]pentanoate?
The InChIKey is QGUMZDZZVAAWDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H42F3N3O4/c1-4-26(2)36(39(49)50-3)45-38(48)35(28-10-6-5-7-11-28)29-22-24-46(25-23-29)32-20-18-31(19-21-32)44-37(47)34-13-9-8-12-33(34)27-14-16-30(17-15-27)40(41,42)43/h5-21,26,29,35-36H,4,22-25H2,1-3H3,(H,44,47)(H,45,48).
What are the key properties of methyl 3-methyl-2-[[2-phenyl-2-[1-[4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl]piperidin-4-yl]acetyl]amino]pentanoate?
methyl 3-methyl-2-[[2-phenyl-2-[1-[4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl]piperidin-4-yl]acetyl]amino]pentanoate has a molecular weight of 685.79 g/mol, XLogP of 8.33, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-methyl-2-[[2-phenyl-2-[1-[4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl]piperidin-4-yl]acetyl]amino]pentanoate is sourced from PubChem (CID 59127999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).