(Z)-N-[(2S)-1-oxo-3-phenyl-1-[4-(pyrimidin-5-ylmethyl)piperazin-1-yl]propan-2-yl]-N-[(4-pyridin-2-ylphenyl)methyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide

C40H37F3N6O2 — CID 67005278

IUPAC(Z)-N-[(2S)-1-oxo-3-phenyl-1-[4-(pyrimidin-5-ylmethyl)piperazin-1-yl]propan-2-yl]-N-[(4-pyridin-2-ylphenyl)methyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide
SMILESO=C([C@H](Cc1ccccc1)N(Cc1ccc(-c2ccccn2)cc1)C(=O)/C=C\c1ccc(C(F)(F)F)cc1)N1CCN(Cc2cncnc2)CC1
InChIInChI=1S/C40H37F3N6O2/c41-40(42,43)35-16-11-30(12-17-35)13-18-38(50)49(28-32-9-14-34(15-10-32)36-8-4-5-19-46-36)37(24-31-6-2-1-3-7-31)39(51)48-22-20-47(21-23-48)27-33-25-44-29-45-26-33/h1-19,25-26,29,37H,20-24,27-28H2/b18-13-/t37-/m0/s1
InChIKeyAGIMFNYCVOVESU-JJEFQEMMSA-N
MW690.77 g/mol
LogP6.56
Rot. Bonds11

About (Z)-N-[(2S)-1-oxo-3-phenyl-1-[4-(pyrimidin-5-ylmethyl)piperazin-1-yl]propan-2-yl]-N-[(4-pyridin-2-ylphenyl)methyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide

(Z)-N-[(2S)-1-oxo-3-phenyl-1-[4-(pyrimidin-5-ylmethyl)piperazin-1-yl]propan-2-yl]-N-[(4-pyridin-2-ylphenyl)methyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide (PubChem CID 67005278) has the molecular formula C40H37F3N6O2 and a molecular weight of 690.77 g/mol. Its IUPAC name is (Z)-N-[(2S)-1-oxo-3-phenyl-1-[4-(pyrimidin-5-ylmethyl)piperazin-1-yl]propan-2-yl]-N-[(4-pyridin-2-ylphenyl)methyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide.

Molecular Properties

Compound Name(Z)-N-[(2S)-1-oxo-3-phenyl-1-[4-(pyrimidin-5-ylmethyl)piperazin-1-yl]propan-2-yl]-N-[(4-pyridin-2-ylphenyl)methyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide
PubChem CID67005278
Molecular FormulaC40H37F3N6O2
Molecular Weight690.77 g/mol
Exact Mass690.29
IUPAC Name(Z)-N-[(2S)-1-oxo-3-phenyl-1-[4-(pyrimidin-5-ylmethyl)piperazin-1-yl]propan-2-yl]-N-[(4-pyridin-2-ylphenyl)methyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide
SMILESO=C([C@H](Cc1ccccc1)N(Cc1ccc(-c2ccccn2)cc1)C(=O)/C=C\c1ccc(C(F)(F)F)cc1)N1CCN(Cc2cncnc2)CC1
InChIInChI=1S/C40H37F3N6O2/c41-40(42,43)35-16-11-30(12-17-35)13-18-38(50)49(28-32-9-14-34(15-10-32)36-8-4-5-19-46-36)37(24-31-6-2-1-3-7-31)39(51)48-22-20-47(21-23-48)27-33-25-44-29-45-26-33/h1-19,25-26,29,37H,20-24,27-28H2/b18-13-/t37-/m0/s1
InChIKeyAGIMFNYCVOVESU-JJEFQEMMSA-N
XLogP6.56
TPSA82.53 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500690.77
LogP ≤ 56.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 (Z)-N-[(2S)-1-oxo-3-phenyl-1-[4-(pyrimidin-5-ylmethyl)piperazin-1-yl]propan-2-yl]-N-[(4-pyridin-2-ylphenyl)methyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide?
The IUPAC name of (Z)-N-[(2S)-1-oxo-3-phenyl-1-[4-(pyrimidin-5-ylmethyl)piperazin-1-yl]propan-2-yl]-N-[(4-pyridin-2-ylphenyl)methyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide (CID 67005278) is (Z)-N-[(2S)-1-oxo-3-phenyl-1-[4-(pyrimidin-5-ylmethyl)piperazin-1-yl]propan-2-yl]-N-[(4-pyridin-2-ylphenyl)methyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide.
What is the SMILES notation for (Z)-N-[(2S)-1-oxo-3-phenyl-1-[4-(pyrimidin-5-ylmethyl)piperazin-1-yl]propan-2-yl]-N-[(4-pyridin-2-ylphenyl)methyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide?
The canonical SMILES for (Z)-N-[(2S)-1-oxo-3-phenyl-1-[4-(pyrimidin-5-ylmethyl)piperazin-1-yl]propan-2-yl]-N-[(4-pyridin-2-ylphenyl)methyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide is O=C([C@H](Cc1ccccc1)N(Cc1ccc(-c2ccccn2)cc1)C(=O)/C=C\c1ccc(C(F)(F)F)cc1)N1CCN(Cc2cncnc2)CC1.
What is the InChIKey of (Z)-N-[(2S)-1-oxo-3-phenyl-1-[4-(pyrimidin-5-ylmethyl)piperazin-1-yl]propan-2-yl]-N-[(4-pyridin-2-ylphenyl)methyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide?
The InChIKey is AGIMFNYCVOVESU-JJEFQEMMSA-N. The full InChI is InChI=1S/C40H37F3N6O2/c41-40(42,43)35-16-11-30(12-17-35)13-18-38(50)49(28-32-9-14-34(15-10-32)36-8-4-5-19-46-36)37(24-31-6-2-1-3-7-31)39(51)48-22-20-47(21-23-48)27-33-25-44-29-45-26-33/h1-19,25-26,29,37H,20-24,27-28H2/b18-13-/t37-/m0/s1.
What are the key properties of (Z)-N-[(2S)-1-oxo-3-phenyl-1-[4-(pyrimidin-5-ylmethyl)piperazin-1-yl]propan-2-yl]-N-[(4-pyridin-2-ylphenyl)methyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide?
(Z)-N-[(2S)-1-oxo-3-phenyl-1-[4-(pyrimidin-5-ylmethyl)piperazin-1-yl]propan-2-yl]-N-[(4-pyridin-2-ylphenyl)methyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide has a molecular weight of 690.77 g/mol, XLogP of 6.56, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-N-[(2S)-1-oxo-3-phenyl-1-[4-(pyrimidin-5-ylmethyl)piperazin-1-yl]propan-2-yl]-N-[(4-pyridin-2-ylphenyl)methyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide is sourced from PubChem (CID 67005278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).