carbon dioxide;1-(2-fluorophenyl)-N-(2-methylpropyl)-N-[(3S,5R)-5-(morpholine-4-carbonyl)piperidin-3-yl]-5-(3,3,3-trifluoropropyl)triazole-4-carboxamide;prop-2-enoic acid

C30H38F4N6O7 — CID 157478063

IUPACcarbon dioxide;1-(2-fluorophenyl)-N-(2-methylpropyl)-N-[(3S,5R)-5-(morpholine-4-carbonyl)piperidin-3-yl]-5-(3,3,3-trifluoropropyl)triazole-4-carboxamide;prop-2-enoic acid
SMILESC=CC(=O)O.CC(C)CN(C(=O)c1nnn(-c2ccccc2F)c1CCC(F)(F)F)[C@@H]1CNC[C@H](C(=O)N2CCOCC2)C1.O=C=O
InChIInChI=1S/C26H34F4N6O3.C3H4O2.CO2/c1-17(2)16-35(19-13-18(14-31-15-19)24(37)34-9-11-39-12-10-34)25(38)23-22(7-8-26(28,29)30)36(33-32-23)21-6-4-3-5-20(21)27;1-2-3(4)5;2-1-3/h3-6,17-19,31H,7-16H2,1-2H3;2H,1H2,(H,4,5);/t18-,19+;;/m1../s1
InChIKeyBVVGODKZKHLWCH-QNCHGCKQSA-N
MW670.66 g/mol
LogP2.51
Rot. Bonds9

About carbon dioxide;1-(2-fluorophenyl)-N-(2-methylpropyl)-N-[(3S,5R)-5-(morpholine-4-carbonyl)piperidin-3-yl]-5-(3,3,3-trifluoropropyl)triazole-4-carboxamide;prop-2-enoic acid

carbon dioxide;1-(2-fluorophenyl)-N-(2-methylpropyl)-N-[(3S,5R)-5-(morpholine-4-carbonyl)piperidin-3-yl]-5-(3,3,3-trifluoropropyl)triazole-4-carboxamide;prop-2-enoic acid (PubChem CID 157478063) has the molecular formula C30H38F4N6O7 and a molecular weight of 670.66 g/mol. Its IUPAC name is carbon dioxide;1-(2-fluorophenyl)-N-(2-methylpropyl)-N-[(3S,5R)-5-(morpholine-4-carbonyl)piperidin-3-yl]-5-(3,3,3-trifluoropropyl)triazole-4-carboxamide;prop-2-enoic acid.

Molecular Properties

Compound Namecarbon dioxide;1-(2-fluorophenyl)-N-(2-methylpropyl)-N-[(3S,5R)-5-(morpholine-4-carbonyl)piperidin-3-yl]-5-(3,3,3-trifluoropropyl)triazole-4-carboxamide;prop-2-enoic acid
PubChem CID157478063
Molecular FormulaC30H38F4N6O7
Molecular Weight670.66 g/mol
Exact Mass670.27
IUPAC Namecarbon dioxide;1-(2-fluorophenyl)-N-(2-methylpropyl)-N-[(3S,5R)-5-(morpholine-4-carbonyl)piperidin-3-yl]-5-(3,3,3-trifluoropropyl)triazole-4-carboxamide;prop-2-enoic acid
SMILESC=CC(=O)O.CC(C)CN(C(=O)c1nnn(-c2ccccc2F)c1CCC(F)(F)F)[C@@H]1CNC[C@H](C(=O)N2CCOCC2)C1.O=C=O
InChIInChI=1S/C26H34F4N6O3.C3H4O2.CO2/c1-17(2)16-35(19-13-18(14-31-15-19)24(37)34-9-11-39-12-10-34)25(38)23-22(7-8-26(28,29)30)36(33-32-23)21-6-4-3-5-20(21)27;1-2-3(4)5;2-1-3/h3-6,17-19,31H,7-16H2,1-2H3;2H,1H2,(H,4,5);/t18-,19+;;/m1../s1
InChIKeyBVVGODKZKHLWCH-QNCHGCKQSA-N
XLogP2.51
TPSA164.03 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500670.66
LogP ≤ 52.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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 carbon dioxide;1-(2-fluorophenyl)-N-(2-methylpropyl)-N-[(3S,5R)-5-(morpholine-4-carbonyl)piperidin-3-yl]-5-(3,3,3-trifluoropropyl)triazole-4-carboxamide;prop-2-enoic acid?
The IUPAC name of carbon dioxide;1-(2-fluorophenyl)-N-(2-methylpropyl)-N-[(3S,5R)-5-(morpholine-4-carbonyl)piperidin-3-yl]-5-(3,3,3-trifluoropropyl)triazole-4-carboxamide;prop-2-enoic acid (CID 157478063) is carbon dioxide;1-(2-fluorophenyl)-N-(2-methylpropyl)-N-[(3S,5R)-5-(morpholine-4-carbonyl)piperidin-3-yl]-5-(3,3,3-trifluoropropyl)triazole-4-carboxamide;prop-2-enoic acid.
What is the SMILES notation for carbon dioxide;1-(2-fluorophenyl)-N-(2-methylpropyl)-N-[(3S,5R)-5-(morpholine-4-carbonyl)piperidin-3-yl]-5-(3,3,3-trifluoropropyl)triazole-4-carboxamide;prop-2-enoic acid?
The canonical SMILES for carbon dioxide;1-(2-fluorophenyl)-N-(2-methylpropyl)-N-[(3S,5R)-5-(morpholine-4-carbonyl)piperidin-3-yl]-5-(3,3,3-trifluoropropyl)triazole-4-carboxamide;prop-2-enoic acid is C=CC(=O)O.CC(C)CN(C(=O)c1nnn(-c2ccccc2F)c1CCC(F)(F)F)[C@@H]1CNC[C@H](C(=O)N2CCOCC2)C1.O=C=O.
What is the InChIKey of carbon dioxide;1-(2-fluorophenyl)-N-(2-methylpropyl)-N-[(3S,5R)-5-(morpholine-4-carbonyl)piperidin-3-yl]-5-(3,3,3-trifluoropropyl)triazole-4-carboxamide;prop-2-enoic acid?
The InChIKey is BVVGODKZKHLWCH-QNCHGCKQSA-N. The full InChI is InChI=1S/C26H34F4N6O3.C3H4O2.CO2/c1-17(2)16-35(19-13-18(14-31-15-19)24(37)34-9-11-39-12-10-34)25(38)23-22(7-8-26(28,29)30)36(33-32-23)21-6-4-3-5-20(21)27;1-2-3(4)5;2-1-3/h3-6,17-19,31H,7-16H2,1-2H3;2H,1H2,(H,4,5);/t18-,19+;;/m1../s1.
What are the key properties of carbon dioxide;1-(2-fluorophenyl)-N-(2-methylpropyl)-N-[(3S,5R)-5-(morpholine-4-carbonyl)piperidin-3-yl]-5-(3,3,3-trifluoropropyl)triazole-4-carboxamide;prop-2-enoic acid?
carbon dioxide;1-(2-fluorophenyl)-N-(2-methylpropyl)-N-[(3S,5R)-5-(morpholine-4-carbonyl)piperidin-3-yl]-5-(3,3,3-trifluoropropyl)triazole-4-carboxamide;prop-2-enoic acid has a molecular weight of 670.66 g/mol, XLogP of 2.51, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for carbon dioxide;1-(2-fluorophenyl)-N-(2-methylpropyl)-N-[(3S,5R)-5-(morpholine-4-carbonyl)piperidin-3-yl]-5-(3,3,3-trifluoropropyl)triazole-4-carboxamide;prop-2-enoic acid is sourced from PubChem (CID 157478063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).