N-[4-[4-[2-oxo-1-phenyl-2-(propan-2-ylamino)ethyl]piperazin-1-yl]phenyl]-2-[4-(trifluoromethyl)phenyl]benzamide

C35H35F3N4O2 — CID 20774065

IUPACN-[4-[4-[2-oxo-1-phenyl-2-(propan-2-ylamino)ethyl]piperazin-1-yl]phenyl]-2-[4-(trifluoromethyl)phenyl]benzamide
SMILESCC(C)NC(=O)C(c1ccccc1)N1CCN(c2ccc(NC(=O)c3ccccc3-c3ccc(C(F)(F)F)cc3)cc2)CC1
InChIInChI=1S/C35H35F3N4O2/c1-24(2)39-34(44)32(26-8-4-3-5-9-26)42-22-20-41(21-23-42)29-18-16-28(17-19-29)40-33(43)31-11-7-6-10-30(31)25-12-14-27(15-13-25)35(36,37)38/h3-19,24,32H,20-23H2,1-2H3,(H,39,44)(H,40,43)
InChIKeyBGYCXPDSOVEPCX-UHFFFAOYSA-N
MW600.69 g/mol
LogP7.01
Rot. Bonds8

About N-[4-[4-[2-oxo-1-phenyl-2-(propan-2-ylamino)ethyl]piperazin-1-yl]phenyl]-2-[4-(trifluoromethyl)phenyl]benzamide

N-[4-[4-[2-oxo-1-phenyl-2-(propan-2-ylamino)ethyl]piperazin-1-yl]phenyl]-2-[4-(trifluoromethyl)phenyl]benzamide (PubChem CID 20774065) has the molecular formula C35H35F3N4O2 and a molecular weight of 600.69 g/mol. Its IUPAC name is N-[4-[4-[2-oxo-1-phenyl-2-(propan-2-ylamino)ethyl]piperazin-1-yl]phenyl]-2-[4-(trifluoromethyl)phenyl]benzamide.

Molecular Properties

Compound NameN-[4-[4-[2-oxo-1-phenyl-2-(propan-2-ylamino)ethyl]piperazin-1-yl]phenyl]-2-[4-(trifluoromethyl)phenyl]benzamide
PubChem CID20774065
Molecular FormulaC35H35F3N4O2
Molecular Weight600.69 g/mol
Exact Mass600.27
IUPAC NameN-[4-[4-[2-oxo-1-phenyl-2-(propan-2-ylamino)ethyl]piperazin-1-yl]phenyl]-2-[4-(trifluoromethyl)phenyl]benzamide
SMILESCC(C)NC(=O)C(c1ccccc1)N1CCN(c2ccc(NC(=O)c3ccccc3-c3ccc(C(F)(F)F)cc3)cc2)CC1
InChIInChI=1S/C35H35F3N4O2/c1-24(2)39-34(44)32(26-8-4-3-5-9-26)42-22-20-41(21-23-42)29-18-16-28(17-19-29)40-33(43)31-11-7-6-10-30(31)25-12-14-27(15-13-25)35(36,37)38/h3-19,24,32H,20-23H2,1-2H3,(H,39,44)(H,40,43)
InChIKeyBGYCXPDSOVEPCX-UHFFFAOYSA-N
XLogP7.01
TPSA64.68 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500600.69
LogP ≤ 57.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(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
N-[4-[4-[2-oxo-1-phenyl-2-(prop-2-enylamino)ethyl]piperazin-1-yl]phenyl]-2-[4-(trifluoromethyl)phenyl]benzamide
CID 20773998
N-[4-[4-[2-(ethylamino)-2-oxo-1-phenylethyl]piperazin-1-yl]phenyl]-4-methyl-2-[4-(trifluoromethyl)phenyl]benzamide
CID 20774054
N-[4-[4-[2-(ethylamino)-2-oxo-1-phenylethyl]piperazin-1-yl]-2,6-dimethylphenyl]-2-[4-(trifluoromethyl)phenyl]benzamide
CID 20774040
methyl 2-phenyl-2-[4-[4-[(2-phenylbenzoyl)amino]phenyl]piperazin-1-yl]acetate
CID 22499399
N-[4-[4-[2-(ethylamino)-2-oxo-1-phenylethyl]piperazin-1-yl]phenyl]-2-fluoro-6-[4-(trifluoromethyl)phenyl]benzamide
CID 20774049
methyl 2-[4-[3-methyl-4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl]piperazin-1-yl]-2-phenylacetate
CID 20773935
methyl 2-[4-[3-fluoro-4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl]piperazin-1-yl]-2-phenylacetate
CID 20773934
methyl 3-methyl-2-[[2-phenyl-2-[1-[4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl]piperidin-4-yl]acetyl]amino]pentanoate
CID 59127999
N-[4-[1-[2-(2-aminoethylamino)-2-oxo-1-phenylethyl]piperidin-4-yl]phenyl]-2-[4-(trifluoromethyl)phenyl]benzamide
CID 59127990
methyl 1-[[2-phenyl-2-[4-[4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl]piperidin-1-yl]acetyl]amino]cyclopentane-1-carboxylate
CID 59127985
methyl 2-phenyl-2-[4-[4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]anilino]piperidin-1-yl]acetate
CID 58741353

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-[2-oxo-1-phenyl-2-(propan-2-ylamino)ethyl]piperazin-1-yl]phenyl]-2-[4-(trifluoromethyl)phenyl]benzamide?
The IUPAC name of N-[4-[4-[2-oxo-1-phenyl-2-(propan-2-ylamino)ethyl]piperazin-1-yl]phenyl]-2-[4-(trifluoromethyl)phenyl]benzamide (CID 20774065) is N-[4-[4-[2-oxo-1-phenyl-2-(propan-2-ylamino)ethyl]piperazin-1-yl]phenyl]-2-[4-(trifluoromethyl)phenyl]benzamide.
What is the SMILES notation for N-[4-[4-[2-oxo-1-phenyl-2-(propan-2-ylamino)ethyl]piperazin-1-yl]phenyl]-2-[4-(trifluoromethyl)phenyl]benzamide?
The canonical SMILES for N-[4-[4-[2-oxo-1-phenyl-2-(propan-2-ylamino)ethyl]piperazin-1-yl]phenyl]-2-[4-(trifluoromethyl)phenyl]benzamide is CC(C)NC(=O)C(c1ccccc1)N1CCN(c2ccc(NC(=O)c3ccccc3-c3ccc(C(F)(F)F)cc3)cc2)CC1.
What is the InChIKey of N-[4-[4-[2-oxo-1-phenyl-2-(propan-2-ylamino)ethyl]piperazin-1-yl]phenyl]-2-[4-(trifluoromethyl)phenyl]benzamide?
The InChIKey is BGYCXPDSOVEPCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H35F3N4O2/c1-24(2)39-34(44)32(26-8-4-3-5-9-26)42-22-20-41(21-23-42)29-18-16-28(17-19-29)40-33(43)31-11-7-6-10-30(31)25-12-14-27(15-13-25)35(36,37)38/h3-19,24,32H,20-23H2,1-2H3,(H,39,44)(H,40,43).
What are the key properties of N-[4-[4-[2-oxo-1-phenyl-2-(propan-2-ylamino)ethyl]piperazin-1-yl]phenyl]-2-[4-(trifluoromethyl)phenyl]benzamide?
N-[4-[4-[2-oxo-1-phenyl-2-(propan-2-ylamino)ethyl]piperazin-1-yl]phenyl]-2-[4-(trifluoromethyl)phenyl]benzamide has a molecular weight of 600.69 g/mol, XLogP of 7.01, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-[2-oxo-1-phenyl-2-(propan-2-ylamino)ethyl]piperazin-1-yl]phenyl]-2-[4-(trifluoromethyl)phenyl]benzamide is sourced from PubChem (CID 20774065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).