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

C42H37F5N4O2 — CID 59808356

IUPAC(E)-N-[(2S)-1-(4-benzylpiperazin-1-yl)-3-(3,4-difluorophenyl)-1-oxopropan-2-yl]-N-[(4-pyridin-2-ylphenyl)methyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide
SMILESO=C([C@H](Cc1ccc(F)c(F)c1)N(Cc1ccc(-c2ccccn2)cc1)C(=O)/C=C/c1ccc(C(F)(F)F)cc1)N1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C42H37F5N4O2/c43-36-19-13-33(26-37(36)44)27-39(41(53)50-24-22-49(23-25-50)28-31-6-2-1-3-7-31)51(29-32-9-15-34(16-10-32)38-8-4-5-21-48-38)40(52)20-14-30-11-17-35(18-12-30)42(45,46)47/h1-21,26,39H,22-25,27-29H2/b20-14+/t39-/m0/s1
InChIKeyAZCCJQUXNYLPBV-LMHDXYSCSA-N
MW724.77 g/mol
LogP8.04
Rot. Bonds11

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

(E)-N-[(2S)-1-(4-benzylpiperazin-1-yl)-3-(3,4-difluorophenyl)-1-oxopropan-2-yl]-N-[(4-pyridin-2-ylphenyl)methyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide (PubChem CID 59808356) has the molecular formula C42H37F5N4O2 and a molecular weight of 724.77 g/mol. Its IUPAC name is (E)-N-[(2S)-1-(4-benzylpiperazin-1-yl)-3-(3,4-difluorophenyl)-1-oxopropan-2-yl]-N-[(4-pyridin-2-ylphenyl)methyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[(2S)-1-(4-benzylpiperazin-1-yl)-3-(3,4-difluorophenyl)-1-oxopropan-2-yl]-N-[(4-pyridin-2-ylphenyl)methyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide
PubChem CID59808356
Molecular FormulaC42H37F5N4O2
Molecular Weight724.77 g/mol
Exact Mass724.28
IUPAC Name(E)-N-[(2S)-1-(4-benzylpiperazin-1-yl)-3-(3,4-difluorophenyl)-1-oxopropan-2-yl]-N-[(4-pyridin-2-ylphenyl)methyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide
SMILESO=C([C@H](Cc1ccc(F)c(F)c1)N(Cc1ccc(-c2ccccn2)cc1)C(=O)/C=C/c1ccc(C(F)(F)F)cc1)N1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C42H37F5N4O2/c43-36-19-13-33(26-37(36)44)27-39(41(53)50-24-22-49(23-25-50)28-31-6-2-1-3-7-31)51(29-32-9-15-34(16-10-32)38-8-4-5-21-48-38)40(52)20-14-30-11-17-35(18-12-30)42(45,46)47/h1-21,26,39H,22-25,27-29H2/b20-14+/t39-/m0/s1
InChIKeyAZCCJQUXNYLPBV-LMHDXYSCSA-N
XLogP8.04
TPSA56.75 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500724.77
LogP ≤ 58.04
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 (E)-N-[(2S)-1-(4-benzylpiperazin-1-yl)-3-(3,4-difluorophenyl)-1-oxopropan-2-yl]-N-[(4-pyridin-2-ylphenyl)methyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide?
The IUPAC name of (E)-N-[(2S)-1-(4-benzylpiperazin-1-yl)-3-(3,4-difluorophenyl)-1-oxopropan-2-yl]-N-[(4-pyridin-2-ylphenyl)methyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide (CID 59808356) is (E)-N-[(2S)-1-(4-benzylpiperazin-1-yl)-3-(3,4-difluorophenyl)-1-oxopropan-2-yl]-N-[(4-pyridin-2-ylphenyl)methyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide.
What is the SMILES notation for (E)-N-[(2S)-1-(4-benzylpiperazin-1-yl)-3-(3,4-difluorophenyl)-1-oxopropan-2-yl]-N-[(4-pyridin-2-ylphenyl)methyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide?
The canonical SMILES for (E)-N-[(2S)-1-(4-benzylpiperazin-1-yl)-3-(3,4-difluorophenyl)-1-oxopropan-2-yl]-N-[(4-pyridin-2-ylphenyl)methyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide is O=C([C@H](Cc1ccc(F)c(F)c1)N(Cc1ccc(-c2ccccn2)cc1)C(=O)/C=C/c1ccc(C(F)(F)F)cc1)N1CCN(Cc2ccccc2)CC1.
What is the InChIKey of (E)-N-[(2S)-1-(4-benzylpiperazin-1-yl)-3-(3,4-difluorophenyl)-1-oxopropan-2-yl]-N-[(4-pyridin-2-ylphenyl)methyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide?
The InChIKey is AZCCJQUXNYLPBV-LMHDXYSCSA-N. The full InChI is InChI=1S/C42H37F5N4O2/c43-36-19-13-33(26-37(36)44)27-39(41(53)50-24-22-49(23-25-50)28-31-6-2-1-3-7-31)51(29-32-9-15-34(16-10-32)38-8-4-5-21-48-38)40(52)20-14-30-11-17-35(18-12-30)42(45,46)47/h1-21,26,39H,22-25,27-29H2/b20-14+/t39-/m0/s1.
What are the key properties of (E)-N-[(2S)-1-(4-benzylpiperazin-1-yl)-3-(3,4-difluorophenyl)-1-oxopropan-2-yl]-N-[(4-pyridin-2-ylphenyl)methyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide?
(E)-N-[(2S)-1-(4-benzylpiperazin-1-yl)-3-(3,4-difluorophenyl)-1-oxopropan-2-yl]-N-[(4-pyridin-2-ylphenyl)methyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide has a molecular weight of 724.77 g/mol, XLogP of 8.04, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[(2S)-1-(4-benzylpiperazin-1-yl)-3-(3,4-difluorophenyl)-1-oxopropan-2-yl]-N-[(4-pyridin-2-ylphenyl)methyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide is sourced from PubChem (CID 59808356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).