N-[1-(4-benzylpiperidin-1-yl)-1-oxo-3-phenylpropan-2-yl]-N-[(6-morpholin-4-yl-3-pyridinyl)methyl]-3-[6-(trifluoromethyl)-3-pyridinyl]prop-2-enamide

C40H42F3N5O3 — CID 67384155

IUPACN-[1-(4-benzylpiperidin-1-yl)-1-oxo-3-phenylpropan-2-yl]-N-[(6-morpholin-4-yl-3-pyridinyl)methyl]-3-[6-(trifluoromethyl)-3-pyridinyl]prop-2-enamide
SMILESO=C(C(Cc1ccccc1)N(Cc1ccc(N2CCOCC2)nc1)C(=O)C=Cc1ccc(C(F)(F)F)nc1)N1CCC(Cc2ccccc2)CC1
InChIInChI=1S/C40H42F3N5O3/c41-40(42,43)36-14-11-33(27-44-36)13-16-38(49)48(29-34-12-15-37(45-28-34)46-21-23-51-24-22-46)35(26-31-9-5-2-6-10-31)39(50)47-19-17-32(18-20-47)25-30-7-3-1-4-8-30/h1-16,27-28,32,35H,17-26,29H2
InChIKeyAUNPQJKXPTUYAI-UHFFFAOYSA-N
MW697.80 g/mol
LogP6.47
Rot. Bonds11

About N-[1-(4-benzylpiperidin-1-yl)-1-oxo-3-phenylpropan-2-yl]-N-[(6-morpholin-4-yl-3-pyridinyl)methyl]-3-[6-(trifluoromethyl)-3-pyridinyl]prop-2-enamide

N-[1-(4-benzylpiperidin-1-yl)-1-oxo-3-phenylpropan-2-yl]-N-[(6-morpholin-4-yl-3-pyridinyl)methyl]-3-[6-(trifluoromethyl)-3-pyridinyl]prop-2-enamide (PubChem CID 67384155) has the molecular formula C40H42F3N5O3 and a molecular weight of 697.80 g/mol. Its IUPAC name is N-[1-(4-benzylpiperidin-1-yl)-1-oxo-3-phenylpropan-2-yl]-N-[(6-morpholin-4-yl-3-pyridinyl)methyl]-3-[6-(trifluoromethyl)-3-pyridinyl]prop-2-enamide.

Molecular Properties

Compound NameN-[1-(4-benzylpiperidin-1-yl)-1-oxo-3-phenylpropan-2-yl]-N-[(6-morpholin-4-yl-3-pyridinyl)methyl]-3-[6-(trifluoromethyl)-3-pyridinyl]prop-2-enamide
PubChem CID67384155
Molecular FormulaC40H42F3N5O3
Molecular Weight697.80 g/mol
Exact Mass697.32
IUPAC NameN-[1-(4-benzylpiperidin-1-yl)-1-oxo-3-phenylpropan-2-yl]-N-[(6-morpholin-4-yl-3-pyridinyl)methyl]-3-[6-(trifluoromethyl)-3-pyridinyl]prop-2-enamide
SMILESO=C(C(Cc1ccccc1)N(Cc1ccc(N2CCOCC2)nc1)C(=O)C=Cc1ccc(C(F)(F)F)nc1)N1CCC(Cc2ccccc2)CC1
InChIInChI=1S/C40H42F3N5O3/c41-40(42,43)36-14-11-33(27-44-36)13-16-38(49)48(29-34-12-15-37(45-28-34)46-21-23-51-24-22-46)35(26-31-9-5-2-6-10-31)39(50)47-19-17-32(18-20-47)25-30-7-3-1-4-8-30/h1-16,27-28,32,35H,17-26,29H2
InChIKeyAUNPQJKXPTUYAI-UHFFFAOYSA-N
XLogP6.47
TPSA78.87 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500697.80
LogP ≤ 56.47
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 N-[1-(4-benzylpiperidin-1-yl)-1-oxo-3-phenylpropan-2-yl]-N-[(6-morpholin-4-yl-3-pyridinyl)methyl]-3-[6-(trifluoromethyl)-3-pyridinyl]prop-2-enamide?
The IUPAC name of N-[1-(4-benzylpiperidin-1-yl)-1-oxo-3-phenylpropan-2-yl]-N-[(6-morpholin-4-yl-3-pyridinyl)methyl]-3-[6-(trifluoromethyl)-3-pyridinyl]prop-2-enamide (CID 67384155) is N-[1-(4-benzylpiperidin-1-yl)-1-oxo-3-phenylpropan-2-yl]-N-[(6-morpholin-4-yl-3-pyridinyl)methyl]-3-[6-(trifluoromethyl)-3-pyridinyl]prop-2-enamide.
What is the SMILES notation for N-[1-(4-benzylpiperidin-1-yl)-1-oxo-3-phenylpropan-2-yl]-N-[(6-morpholin-4-yl-3-pyridinyl)methyl]-3-[6-(trifluoromethyl)-3-pyridinyl]prop-2-enamide?
The canonical SMILES for N-[1-(4-benzylpiperidin-1-yl)-1-oxo-3-phenylpropan-2-yl]-N-[(6-morpholin-4-yl-3-pyridinyl)methyl]-3-[6-(trifluoromethyl)-3-pyridinyl]prop-2-enamide is O=C(C(Cc1ccccc1)N(Cc1ccc(N2CCOCC2)nc1)C(=O)C=Cc1ccc(C(F)(F)F)nc1)N1CCC(Cc2ccccc2)CC1.
What is the InChIKey of N-[1-(4-benzylpiperidin-1-yl)-1-oxo-3-phenylpropan-2-yl]-N-[(6-morpholin-4-yl-3-pyridinyl)methyl]-3-[6-(trifluoromethyl)-3-pyridinyl]prop-2-enamide?
The InChIKey is AUNPQJKXPTUYAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H42F3N5O3/c41-40(42,43)36-14-11-33(27-44-36)13-16-38(49)48(29-34-12-15-37(45-28-34)46-21-23-51-24-22-46)35(26-31-9-5-2-6-10-31)39(50)47-19-17-32(18-20-47)25-30-7-3-1-4-8-30/h1-16,27-28,32,35H,17-26,29H2.
What are the key properties of N-[1-(4-benzylpiperidin-1-yl)-1-oxo-3-phenylpropan-2-yl]-N-[(6-morpholin-4-yl-3-pyridinyl)methyl]-3-[6-(trifluoromethyl)-3-pyridinyl]prop-2-enamide?
N-[1-(4-benzylpiperidin-1-yl)-1-oxo-3-phenylpropan-2-yl]-N-[(6-morpholin-4-yl-3-pyridinyl)methyl]-3-[6-(trifluoromethyl)-3-pyridinyl]prop-2-enamide has a molecular weight of 697.80 g/mol, XLogP of 6.47, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(4-benzylpiperidin-1-yl)-1-oxo-3-phenylpropan-2-yl]-N-[(6-morpholin-4-yl-3-pyridinyl)methyl]-3-[6-(trifluoromethyl)-3-pyridinyl]prop-2-enamide is sourced from PubChem (CID 67384155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).