N-[(2S)-1-(4-benzylpiperazin-1-yl)-3-(2-bromophenyl)-1-oxopropan-2-yl]-N-[(4-pyridin-2-ylphenyl)methyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide

C42H38BrF3N4O2 — CID 91168424

IUPACN-[(2S)-1-(4-benzylpiperazin-1-yl)-3-(2-bromophenyl)-1-oxopropan-2-yl]-N-[(4-pyridin-2-ylphenyl)methyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide
SMILESO=C([C@H](Cc1ccccc1Br)N(Cc1ccc(-c2ccccn2)cc1)C(=O)C=Cc1ccc(C(F)(F)F)cc1)N1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C42H38BrF3N4O2/c43-37-11-5-4-10-35(37)28-39(41(52)49-26-24-48(25-27-49)29-32-8-2-1-3-9-32)50(30-33-13-18-34(19-14-33)38-12-6-7-23-47-38)40(51)22-17-31-15-20-36(21-16-31)42(44,45)46/h1-23,39H,24-30H2/t39-/m0/s1
InChIKeyHQGMOWWTTWCEFT-KDXMTYKHSA-N
MW767.69 g/mol
LogP8.53
Rot. Bonds11

About N-[(2S)-1-(4-benzylpiperazin-1-yl)-3-(2-bromophenyl)-1-oxopropan-2-yl]-N-[(4-pyridin-2-ylphenyl)methyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide

N-[(2S)-1-(4-benzylpiperazin-1-yl)-3-(2-bromophenyl)-1-oxopropan-2-yl]-N-[(4-pyridin-2-ylphenyl)methyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide (PubChem CID 91168424) has the molecular formula C42H38BrF3N4O2 and a molecular weight of 767.69 g/mol. Its IUPAC name is N-[(2S)-1-(4-benzylpiperazin-1-yl)-3-(2-bromophenyl)-1-oxopropan-2-yl]-N-[(4-pyridin-2-ylphenyl)methyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide.

Molecular Properties

Compound NameN-[(2S)-1-(4-benzylpiperazin-1-yl)-3-(2-bromophenyl)-1-oxopropan-2-yl]-N-[(4-pyridin-2-ylphenyl)methyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide
PubChem CID91168424
Molecular FormulaC42H38BrF3N4O2
Molecular Weight767.69 g/mol
Exact Mass766.21
IUPAC NameN-[(2S)-1-(4-benzylpiperazin-1-yl)-3-(2-bromophenyl)-1-oxopropan-2-yl]-N-[(4-pyridin-2-ylphenyl)methyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide
SMILESO=C([C@H](Cc1ccccc1Br)N(Cc1ccc(-c2ccccn2)cc1)C(=O)C=Cc1ccc(C(F)(F)F)cc1)N1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C42H38BrF3N4O2/c43-37-11-5-4-10-35(37)28-39(41(52)49-26-24-48(25-27-49)29-32-8-2-1-3-9-32)50(30-33-13-18-34(19-14-33)38-12-6-7-23-47-38)40(51)22-17-31-15-20-36(21-16-31)42(44,45)46/h1-23,39H,24-30H2/t39-/m0/s1
InChIKeyHQGMOWWTTWCEFT-KDXMTYKHSA-N
XLogP8.53
TPSA56.75 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500767.69
LogP ≤ 58.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-(4-benzylpiperazin-1-yl)-3-(2-bromophenyl)-1-oxopropan-2-yl]-N-[(4-pyridin-2-ylphenyl)methyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide?
The IUPAC name of N-[(2S)-1-(4-benzylpiperazin-1-yl)-3-(2-bromophenyl)-1-oxopropan-2-yl]-N-[(4-pyridin-2-ylphenyl)methyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide (CID 91168424) is N-[(2S)-1-(4-benzylpiperazin-1-yl)-3-(2-bromophenyl)-1-oxopropan-2-yl]-N-[(4-pyridin-2-ylphenyl)methyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide.
What is the SMILES notation for N-[(2S)-1-(4-benzylpiperazin-1-yl)-3-(2-bromophenyl)-1-oxopropan-2-yl]-N-[(4-pyridin-2-ylphenyl)methyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide?
The canonical SMILES for N-[(2S)-1-(4-benzylpiperazin-1-yl)-3-(2-bromophenyl)-1-oxopropan-2-yl]-N-[(4-pyridin-2-ylphenyl)methyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide is O=C([C@H](Cc1ccccc1Br)N(Cc1ccc(-c2ccccn2)cc1)C(=O)C=Cc1ccc(C(F)(F)F)cc1)N1CCN(Cc2ccccc2)CC1.
What is the InChIKey of N-[(2S)-1-(4-benzylpiperazin-1-yl)-3-(2-bromophenyl)-1-oxopropan-2-yl]-N-[(4-pyridin-2-ylphenyl)methyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide?
The InChIKey is HQGMOWWTTWCEFT-KDXMTYKHSA-N. The full InChI is InChI=1S/C42H38BrF3N4O2/c43-37-11-5-4-10-35(37)28-39(41(52)49-26-24-48(25-27-49)29-32-8-2-1-3-9-32)50(30-33-13-18-34(19-14-33)38-12-6-7-23-47-38)40(51)22-17-31-15-20-36(21-16-31)42(44,45)46/h1-23,39H,24-30H2/t39-/m0/s1.
What are the key properties of N-[(2S)-1-(4-benzylpiperazin-1-yl)-3-(2-bromophenyl)-1-oxopropan-2-yl]-N-[(4-pyridin-2-ylphenyl)methyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide?
N-[(2S)-1-(4-benzylpiperazin-1-yl)-3-(2-bromophenyl)-1-oxopropan-2-yl]-N-[(4-pyridin-2-ylphenyl)methyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide has a molecular weight of 767.69 g/mol, XLogP of 8.53, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-(4-benzylpiperazin-1-yl)-3-(2-bromophenyl)-1-oxopropan-2-yl]-N-[(4-pyridin-2-ylphenyl)methyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide is sourced from PubChem (CID 91168424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).