(Z)-N-[(2S)-1-oxo-3-phenyl-1-(4-phenylpiperidin-1-yl)propan-2-yl]-N-[(4-pyrimidin-5-ylphenyl)methyl]-3-[6-(trifluoromethyl)-3-pyridinyl]prop-2-enamide

C40H36F3N5O2 — CID 67384907

IUPAC(Z)-N-[(2S)-1-oxo-3-phenyl-1-(4-phenylpiperidin-1-yl)propan-2-yl]-N-[(4-pyrimidin-5-ylphenyl)methyl]-3-[6-(trifluoromethyl)-3-pyridinyl]prop-2-enamide
SMILESO=C([C@H](Cc1ccccc1)N(Cc1ccc(-c2cncnc2)cc1)C(=O)/C=C\c1ccc(C(F)(F)F)nc1)N1CCC(c2ccccc2)CC1
InChIInChI=1S/C40H36F3N5O2/c41-40(42,43)37-17-13-30(24-46-37)14-18-38(49)48(27-31-11-15-33(16-12-31)35-25-44-28-45-26-35)36(23-29-7-3-1-4-8-29)39(50)47-21-19-34(20-22-47)32-9-5-2-6-10-32/h1-18,24-26,28,34,36H,19-23,27H2/b18-14-/t36-/m0/s1
InChIKeyXLAJUOJTIHWBOW-BWSQWQRLSA-N
MW675.76 g/mol
LogP7.62
Rot. Bonds10

About (Z)-N-[(2S)-1-oxo-3-phenyl-1-(4-phenylpiperidin-1-yl)propan-2-yl]-N-[(4-pyrimidin-5-ylphenyl)methyl]-3-[6-(trifluoromethyl)-3-pyridinyl]prop-2-enamide

(Z)-N-[(2S)-1-oxo-3-phenyl-1-(4-phenylpiperidin-1-yl)propan-2-yl]-N-[(4-pyrimidin-5-ylphenyl)methyl]-3-[6-(trifluoromethyl)-3-pyridinyl]prop-2-enamide (PubChem CID 67384907) has the molecular formula C40H36F3N5O2 and a molecular weight of 675.76 g/mol. Its IUPAC name is (Z)-N-[(2S)-1-oxo-3-phenyl-1-(4-phenylpiperidin-1-yl)propan-2-yl]-N-[(4-pyrimidin-5-ylphenyl)methyl]-3-[6-(trifluoromethyl)-3-pyridinyl]prop-2-enamide.

Molecular Properties

Compound Name(Z)-N-[(2S)-1-oxo-3-phenyl-1-(4-phenylpiperidin-1-yl)propan-2-yl]-N-[(4-pyrimidin-5-ylphenyl)methyl]-3-[6-(trifluoromethyl)-3-pyridinyl]prop-2-enamide
PubChem CID67384907
Molecular FormulaC40H36F3N5O2
Molecular Weight675.76 g/mol
Exact Mass675.28
IUPAC Name(Z)-N-[(2S)-1-oxo-3-phenyl-1-(4-phenylpiperidin-1-yl)propan-2-yl]-N-[(4-pyrimidin-5-ylphenyl)methyl]-3-[6-(trifluoromethyl)-3-pyridinyl]prop-2-enamide
SMILESO=C([C@H](Cc1ccccc1)N(Cc1ccc(-c2cncnc2)cc1)C(=O)/C=C\c1ccc(C(F)(F)F)nc1)N1CCC(c2ccccc2)CC1
InChIInChI=1S/C40H36F3N5O2/c41-40(42,43)37-17-13-30(24-46-37)14-18-38(49)48(27-31-11-15-33(16-12-31)35-25-44-28-45-26-35)36(23-29-7-3-1-4-8-29)39(50)47-21-19-34(20-22-47)32-9-5-2-6-10-32/h1-18,24-26,28,34,36H,19-23,27H2/b18-14-/t36-/m0/s1
InChIKeyXLAJUOJTIHWBOW-BWSQWQRLSA-N
XLogP7.62
TPSA79.29 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500675.76
LogP ≤ 57.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-phenylpiperidin-1-yl)propan-2-yl]-N-[(4-pyrimidin-5-ylphenyl)methyl]-3-[6-(trifluoromethyl)-3-pyridinyl]prop-2-enamide?
The IUPAC name of (Z)-N-[(2S)-1-oxo-3-phenyl-1-(4-phenylpiperidin-1-yl)propan-2-yl]-N-[(4-pyrimidin-5-ylphenyl)methyl]-3-[6-(trifluoromethyl)-3-pyridinyl]prop-2-enamide (CID 67384907) is (Z)-N-[(2S)-1-oxo-3-phenyl-1-(4-phenylpiperidin-1-yl)propan-2-yl]-N-[(4-pyrimidin-5-ylphenyl)methyl]-3-[6-(trifluoromethyl)-3-pyridinyl]prop-2-enamide.
What is the SMILES notation for (Z)-N-[(2S)-1-oxo-3-phenyl-1-(4-phenylpiperidin-1-yl)propan-2-yl]-N-[(4-pyrimidin-5-ylphenyl)methyl]-3-[6-(trifluoromethyl)-3-pyridinyl]prop-2-enamide?
The canonical SMILES for (Z)-N-[(2S)-1-oxo-3-phenyl-1-(4-phenylpiperidin-1-yl)propan-2-yl]-N-[(4-pyrimidin-5-ylphenyl)methyl]-3-[6-(trifluoromethyl)-3-pyridinyl]prop-2-enamide is O=C([C@H](Cc1ccccc1)N(Cc1ccc(-c2cncnc2)cc1)C(=O)/C=C\c1ccc(C(F)(F)F)nc1)N1CCC(c2ccccc2)CC1.
What is the InChIKey of (Z)-N-[(2S)-1-oxo-3-phenyl-1-(4-phenylpiperidin-1-yl)propan-2-yl]-N-[(4-pyrimidin-5-ylphenyl)methyl]-3-[6-(trifluoromethyl)-3-pyridinyl]prop-2-enamide?
The InChIKey is XLAJUOJTIHWBOW-BWSQWQRLSA-N. The full InChI is InChI=1S/C40H36F3N5O2/c41-40(42,43)37-17-13-30(24-46-37)14-18-38(49)48(27-31-11-15-33(16-12-31)35-25-44-28-45-26-35)36(23-29-7-3-1-4-8-29)39(50)47-21-19-34(20-22-47)32-9-5-2-6-10-32/h1-18,24-26,28,34,36H,19-23,27H2/b18-14-/t36-/m0/s1.
What are the key properties of (Z)-N-[(2S)-1-oxo-3-phenyl-1-(4-phenylpiperidin-1-yl)propan-2-yl]-N-[(4-pyrimidin-5-ylphenyl)methyl]-3-[6-(trifluoromethyl)-3-pyridinyl]prop-2-enamide?
(Z)-N-[(2S)-1-oxo-3-phenyl-1-(4-phenylpiperidin-1-yl)propan-2-yl]-N-[(4-pyrimidin-5-ylphenyl)methyl]-3-[6-(trifluoromethyl)-3-pyridinyl]prop-2-enamide has a molecular weight of 675.76 g/mol, XLogP of 7.62, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-N-[(2S)-1-oxo-3-phenyl-1-(4-phenylpiperidin-1-yl)propan-2-yl]-N-[(4-pyrimidin-5-ylphenyl)methyl]-3-[6-(trifluoromethyl)-3-pyridinyl]prop-2-enamide is sourced from PubChem (CID 67384907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).