N-[4-[4-(4-bromophenyl)piperazin-1-yl]phenyl]-2-(tert-butylamino)-4,4,4-trifluorobutanamide

C24H30BrF3N4O — CID 150280948

IUPACN-[4-[4-(4-bromophenyl)piperazin-1-yl]phenyl]-2-(tert-butylamino)-4,4,4-trifluorobutanamide
SMILESCC(C)(C)NC(CC(F)(F)F)C(=O)Nc1ccc(N2CCN(c3ccc(Br)cc3)CC2)cc1
InChIInChI=1S/C24H30BrF3N4O/c1-23(2,3)30-21(16-24(26,27)28)22(33)29-18-6-10-20(11-7-18)32-14-12-31(13-15-32)19-8-4-17(25)5-9-19/h4-11,21,30H,12-16H2,1-3H3,(H,29,33)
InChIKeyZXWMQAIFBMOUSS-UHFFFAOYSA-N
MW527.43 g/mol
LogP5.42
Rot. Bonds6

About N-[4-[4-(4-bromophenyl)piperazin-1-yl]phenyl]-2-(tert-butylamino)-4,4,4-trifluorobutanamide

N-[4-[4-(4-bromophenyl)piperazin-1-yl]phenyl]-2-(tert-butylamino)-4,4,4-trifluorobutanamide (PubChem CID 150280948) has the molecular formula C24H30BrF3N4O and a molecular weight of 527.43 g/mol. Its IUPAC name is N-[4-[4-(4-bromophenyl)piperazin-1-yl]phenyl]-2-(tert-butylamino)-4,4,4-trifluorobutanamide.

Molecular Properties

Compound NameN-[4-[4-(4-bromophenyl)piperazin-1-yl]phenyl]-2-(tert-butylamino)-4,4,4-trifluorobutanamide
PubChem CID150280948
Molecular FormulaC24H30BrF3N4O
Molecular Weight527.43 g/mol
Exact Mass526.16
IUPAC NameN-[4-[4-(4-bromophenyl)piperazin-1-yl]phenyl]-2-(tert-butylamino)-4,4,4-trifluorobutanamide
SMILESCC(C)(C)NC(CC(F)(F)F)C(=O)Nc1ccc(N2CCN(c3ccc(Br)cc3)CC2)cc1
InChIInChI=1S/C24H30BrF3N4O/c1-23(2,3)30-21(16-24(26,27)28)22(33)29-18-6-10-20(11-7-18)32-14-12-31(13-15-32)19-8-4-17(25)5-9-19/h4-11,21,30H,12-16H2,1-3H3,(H,29,33)
InChIKeyZXWMQAIFBMOUSS-UHFFFAOYSA-N
XLogP5.42
TPSA47.61 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.43
LogP ≤ 55.42
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)-N-(4-bromophenyl)-2-[4-(4-hydroxyphenyl)piperazin-1-yl]propanamide
CID 2096677
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N-(4-bromophenyl)-2-[4-(4-nitrophenyl)piperazin-1-yl]propanamide
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2-(4-bromophenoxy)-N-(4-pyrrolidin-1-ylphenyl)propanamide
CID 133166744
1-[4-[4-(4-bromophenyl)piperazin-1-yl]phenyl]-3-(2,2-dimethoxyethyl)urea
CID 137407284
N-(4-pyrrolidin-1-ylphenyl)-2-(2,2,2-trifluoroethoxy)propanamide
CID 42960613
3-chloro-2-methyl-N-(4-pyrrolidin-1-ylphenyl)propanamide
CID 62727759
2-bromo-N-(4-piperazin-1-ylphenyl)propanamide
CID 57161707
N-[4-(azepan-1-yl)phenyl]-2-bromobutanamide
CID 62855929
2-bromo-N-(4-piperidin-1-ylphenyl)butanamide
CID 62856119
(2S)-2-amino-N-[4-(azepan-1-yl)phenyl]butanamide
CID 79022944
N-[4-(4-acetylpiperazin-1-yl)phenyl]acetamide
CID 2889550

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-(4-bromophenyl)piperazin-1-yl]phenyl]-2-(tert-butylamino)-4,4,4-trifluorobutanamide?
The IUPAC name of N-[4-[4-(4-bromophenyl)piperazin-1-yl]phenyl]-2-(tert-butylamino)-4,4,4-trifluorobutanamide (CID 150280948) is N-[4-[4-(4-bromophenyl)piperazin-1-yl]phenyl]-2-(tert-butylamino)-4,4,4-trifluorobutanamide.
What is the SMILES notation for N-[4-[4-(4-bromophenyl)piperazin-1-yl]phenyl]-2-(tert-butylamino)-4,4,4-trifluorobutanamide?
The canonical SMILES for N-[4-[4-(4-bromophenyl)piperazin-1-yl]phenyl]-2-(tert-butylamino)-4,4,4-trifluorobutanamide is CC(C)(C)NC(CC(F)(F)F)C(=O)Nc1ccc(N2CCN(c3ccc(Br)cc3)CC2)cc1.
What is the InChIKey of N-[4-[4-(4-bromophenyl)piperazin-1-yl]phenyl]-2-(tert-butylamino)-4,4,4-trifluorobutanamide?
The InChIKey is ZXWMQAIFBMOUSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30BrF3N4O/c1-23(2,3)30-21(16-24(26,27)28)22(33)29-18-6-10-20(11-7-18)32-14-12-31(13-15-32)19-8-4-17(25)5-9-19/h4-11,21,30H,12-16H2,1-3H3,(H,29,33).
What are the key properties of N-[4-[4-(4-bromophenyl)piperazin-1-yl]phenyl]-2-(tert-butylamino)-4,4,4-trifluorobutanamide?
N-[4-[4-(4-bromophenyl)piperazin-1-yl]phenyl]-2-(tert-butylamino)-4,4,4-trifluorobutanamide has a molecular weight of 527.43 g/mol, XLogP of 5.42, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-(4-bromophenyl)piperazin-1-yl]phenyl]-2-(tert-butylamino)-4,4,4-trifluorobutanamide is sourced from PubChem (CID 150280948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).