N-[5-[2-fluoro-5-(morpholin-4-ylmethyl)phenyl]-2-(4-methylpiperazin-1-yl)-3-pyridinyl]-6-oxo-4-(trifluoromethyl)piperidine-3-carboxamide

C28H34F4N6O3 — CID 163199876

IUPACN-[5-[2-fluoro-5-(morpholin-4-ylmethyl)phenyl]-2-(4-methylpiperazin-1-yl)-3-pyridinyl]-6-oxo-4-(trifluoromethyl)piperidine-3-carboxamide
SMILESCN1CCN(c2ncc(-c3cc(CN4CCOCC4)ccc3F)cc2NC(=O)C2CNC(=O)CC2C(F)(F)F)CC1
InChIInChI=1S/C28H34F4N6O3/c1-36-4-6-38(7-5-36)26-24(35-27(40)21-16-33-25(39)14-22(21)28(30,31)32)13-19(15-34-26)20-12-18(2-3-23(20)29)17-37-8-10-41-11-9-37/h2-3,12-13,15,21-22H,4-11,14,16-17H2,1H3,(H,33,39)(H,35,40)
InChIKeyVTFBFWDSZMZOGX-UHFFFAOYSA-N
MW578.61 g/mol
LogP2.72
Rot. Bonds6

About N-[5-[2-fluoro-5-(morpholin-4-ylmethyl)phenyl]-2-(4-methylpiperazin-1-yl)-3-pyridinyl]-6-oxo-4-(trifluoromethyl)piperidine-3-carboxamide

N-[5-[2-fluoro-5-(morpholin-4-ylmethyl)phenyl]-2-(4-methylpiperazin-1-yl)-3-pyridinyl]-6-oxo-4-(trifluoromethyl)piperidine-3-carboxamide (PubChem CID 163199876) has the molecular formula C28H34F4N6O3 and a molecular weight of 578.61 g/mol. Its IUPAC name is N-[5-[2-fluoro-5-(morpholin-4-ylmethyl)phenyl]-2-(4-methylpiperazin-1-yl)-3-pyridinyl]-6-oxo-4-(trifluoromethyl)piperidine-3-carboxamide.

Molecular Properties

Compound NameN-[5-[2-fluoro-5-(morpholin-4-ylmethyl)phenyl]-2-(4-methylpiperazin-1-yl)-3-pyridinyl]-6-oxo-4-(trifluoromethyl)piperidine-3-carboxamide
PubChem CID163199876
Molecular FormulaC28H34F4N6O3
Molecular Weight578.61 g/mol
Exact Mass578.26
IUPAC NameN-[5-[2-fluoro-5-(morpholin-4-ylmethyl)phenyl]-2-(4-methylpiperazin-1-yl)-3-pyridinyl]-6-oxo-4-(trifluoromethyl)piperidine-3-carboxamide
SMILESCN1CCN(c2ncc(-c3cc(CN4CCOCC4)ccc3F)cc2NC(=O)C2CNC(=O)CC2C(F)(F)F)CC1
InChIInChI=1S/C28H34F4N6O3/c1-36-4-6-38(7-5-36)26-24(35-27(40)21-16-33-25(39)14-22(21)28(30,31)32)13-19(15-34-26)20-12-18(2-3-23(20)29)17-37-8-10-41-11-9-37/h2-3,12-13,15,21-22H,4-11,14,16-17H2,1H3,(H,33,39)(H,35,40)
InChIKeyVTFBFWDSZMZOGX-UHFFFAOYSA-N
XLogP2.72
TPSA90.04 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500578.61
LogP ≤ 52.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[5-[2-fluoro-5-(morpholin-4-ylmethyl)phenyl]-2-(4-methylpiperazin-1-yl)-3-pyridinyl]-6-oxo-4-(trifluoromethyl)piperidine-3-carboxamide?
The IUPAC name of N-[5-[2-fluoro-5-(morpholin-4-ylmethyl)phenyl]-2-(4-methylpiperazin-1-yl)-3-pyridinyl]-6-oxo-4-(trifluoromethyl)piperidine-3-carboxamide (CID 163199876) is N-[5-[2-fluoro-5-(morpholin-4-ylmethyl)phenyl]-2-(4-methylpiperazin-1-yl)-3-pyridinyl]-6-oxo-4-(trifluoromethyl)piperidine-3-carboxamide.
What is the SMILES notation for N-[5-[2-fluoro-5-(morpholin-4-ylmethyl)phenyl]-2-(4-methylpiperazin-1-yl)-3-pyridinyl]-6-oxo-4-(trifluoromethyl)piperidine-3-carboxamide?
The canonical SMILES for N-[5-[2-fluoro-5-(morpholin-4-ylmethyl)phenyl]-2-(4-methylpiperazin-1-yl)-3-pyridinyl]-6-oxo-4-(trifluoromethyl)piperidine-3-carboxamide is CN1CCN(c2ncc(-c3cc(CN4CCOCC4)ccc3F)cc2NC(=O)C2CNC(=O)CC2C(F)(F)F)CC1.
What is the InChIKey of N-[5-[2-fluoro-5-(morpholin-4-ylmethyl)phenyl]-2-(4-methylpiperazin-1-yl)-3-pyridinyl]-6-oxo-4-(trifluoromethyl)piperidine-3-carboxamide?
The InChIKey is VTFBFWDSZMZOGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34F4N6O3/c1-36-4-6-38(7-5-36)26-24(35-27(40)21-16-33-25(39)14-22(21)28(30,31)32)13-19(15-34-26)20-12-18(2-3-23(20)29)17-37-8-10-41-11-9-37/h2-3,12-13,15,21-22H,4-11,14,16-17H2,1H3,(H,33,39)(H,35,40).
What are the key properties of N-[5-[2-fluoro-5-(morpholin-4-ylmethyl)phenyl]-2-(4-methylpiperazin-1-yl)-3-pyridinyl]-6-oxo-4-(trifluoromethyl)piperidine-3-carboxamide?
N-[5-[2-fluoro-5-(morpholin-4-ylmethyl)phenyl]-2-(4-methylpiperazin-1-yl)-3-pyridinyl]-6-oxo-4-(trifluoromethyl)piperidine-3-carboxamide has a molecular weight of 578.61 g/mol, XLogP of 2.72, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[2-fluoro-5-(morpholin-4-ylmethyl)phenyl]-2-(4-methylpiperazin-1-yl)-3-pyridinyl]-6-oxo-4-(trifluoromethyl)piperidine-3-carboxamide is sourced from PubChem (CID 163199876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).