(5R,6S)-5-[[4-fluoro-3-(trifluoromethyl)phenyl]methylamino]-6-(1-methylpyrazol-4-yl)piperidin-2-one

C17H18F4N4O — CID 129007087

IUPAC(5R,6S)-5-[[4-fluoro-3-(trifluoromethyl)phenyl]methylamino]-6-(1-methylpyrazol-4-yl)piperidin-2-one
SMILESCn1cc(C2NC(=O)CC[C@H]2NCc2ccc(F)c(C(F)(F)F)c2)cn1
InChIInChI=1S/C17H18F4N4O/c1-25-9-11(8-23-25)16-14(4-5-15(26)24-16)22-7-10-2-3-13(18)12(6-10)17(19,20)21/h2-3,6,8-9,14,16,22H,4-5,7H2,1H3,(H,24,26)/t14-,16?/m1/s1
InChIKeyWUYLOHALDZEGFO-IURRXHLWSA-N
MW370.35 g/mol
LogP2.69
Rot. Bonds4

About (5R,6S)-5-[[4-fluoro-3-(trifluoromethyl)phenyl]methylamino]-6-(1-methylpyrazol-4-yl)piperidin-2-one

(5R,6S)-5-[[4-fluoro-3-(trifluoromethyl)phenyl]methylamino]-6-(1-methylpyrazol-4-yl)piperidin-2-one (PubChem CID 129007087) has the molecular formula C17H18F4N4O and a molecular weight of 370.35 g/mol. Its IUPAC name is (5R,6S)-5-[[4-fluoro-3-(trifluoromethyl)phenyl]methylamino]-6-(1-methylpyrazol-4-yl)piperidin-2-one.

Molecular Properties

Compound Name(5R,6S)-5-[[4-fluoro-3-(trifluoromethyl)phenyl]methylamino]-6-(1-methylpyrazol-4-yl)piperidin-2-one
PubChem CID129007087
Molecular FormulaC17H18F4N4O
Molecular Weight370.35 g/mol
Exact Mass370.14
IUPAC Name(5R,6S)-5-[[4-fluoro-3-(trifluoromethyl)phenyl]methylamino]-6-(1-methylpyrazol-4-yl)piperidin-2-one
SMILESCn1cc(C2NC(=O)CC[C@H]2NCc2ccc(F)c(C(F)(F)F)c2)cn1
InChIInChI=1S/C17H18F4N4O/c1-25-9-11(8-23-25)16-14(4-5-15(26)24-16)22-7-10-2-3-13(18)12(6-10)17(19,20)21/h2-3,6,8-9,14,16,22H,4-5,7H2,1H3,(H,24,26)/t14-,16?/m1/s1
InChIKeyWUYLOHALDZEGFO-IURRXHLWSA-N
XLogP2.69
TPSA58.95 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.35
LogP ≤ 52.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (5R,6S)-5-[[4-fluoro-3-(trifluoromethyl)phenyl]methylamino]-6-(1-methylpyrazol-4-yl)piperidin-2-one?
The IUPAC name of (5R,6S)-5-[[4-fluoro-3-(trifluoromethyl)phenyl]methylamino]-6-(1-methylpyrazol-4-yl)piperidin-2-one (CID 129007087) is (5R,6S)-5-[[4-fluoro-3-(trifluoromethyl)phenyl]methylamino]-6-(1-methylpyrazol-4-yl)piperidin-2-one.
What is the SMILES notation for (5R,6S)-5-[[4-fluoro-3-(trifluoromethyl)phenyl]methylamino]-6-(1-methylpyrazol-4-yl)piperidin-2-one?
The canonical SMILES for (5R,6S)-5-[[4-fluoro-3-(trifluoromethyl)phenyl]methylamino]-6-(1-methylpyrazol-4-yl)piperidin-2-one is Cn1cc(C2NC(=O)CC[C@H]2NCc2ccc(F)c(C(F)(F)F)c2)cn1.
What is the InChIKey of (5R,6S)-5-[[4-fluoro-3-(trifluoromethyl)phenyl]methylamino]-6-(1-methylpyrazol-4-yl)piperidin-2-one?
The InChIKey is WUYLOHALDZEGFO-IURRXHLWSA-N. The full InChI is InChI=1S/C17H18F4N4O/c1-25-9-11(8-23-25)16-14(4-5-15(26)24-16)22-7-10-2-3-13(18)12(6-10)17(19,20)21/h2-3,6,8-9,14,16,22H,4-5,7H2,1H3,(H,24,26)/t14-,16?/m1/s1.
What are the key properties of (5R,6S)-5-[[4-fluoro-3-(trifluoromethyl)phenyl]methylamino]-6-(1-methylpyrazol-4-yl)piperidin-2-one?
(5R,6S)-5-[[4-fluoro-3-(trifluoromethyl)phenyl]methylamino]-6-(1-methylpyrazol-4-yl)piperidin-2-one has a molecular weight of 370.35 g/mol, XLogP of 2.69, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,6S)-5-[[4-fluoro-3-(trifluoromethyl)phenyl]methylamino]-6-(1-methylpyrazol-4-yl)piperidin-2-one is sourced from PubChem (CID 129007087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).