(3S)-1-(1-methylpyrazol-3-yl)-3-[[(1S,3S)-3-(trifluoromethyl)cyclohexyl]amino]piperidin-2-one

C16H23F3N4O — CID 99621281

IUPAC(3S)-1-(1-methylpyrazol-3-yl)-3-[[(1S,3S)-3-(trifluoromethyl)cyclohexyl]amino]piperidin-2-one
SMILESCn1ccc(N2CCC[C@H](N[C@H]3CCC[C@H](C(F)(F)F)C3)C2=O)n1
InChIInChI=1S/C16H23F3N4O/c1-22-9-7-14(21-22)23-8-3-6-13(15(23)24)20-12-5-2-4-11(10-12)16(17,18)19/h7,9,11-13,20H,2-6,8,10H2,1H3/t11-,12-,13-/m0/s1
InChIKeyULKRQDQKSYNWNT-AVGNSLFASA-N
MW344.38 g/mol
LogP2.63
Rot. Bonds3

About (3S)-1-(1-methylpyrazol-3-yl)-3-[[(1S,3S)-3-(trifluoromethyl)cyclohexyl]amino]piperidin-2-one

(3S)-1-(1-methylpyrazol-3-yl)-3-[[(1S,3S)-3-(trifluoromethyl)cyclohexyl]amino]piperidin-2-one (PubChem CID 99621281) has the molecular formula C16H23F3N4O and a molecular weight of 344.38 g/mol. Its IUPAC name is (3S)-1-(1-methylpyrazol-3-yl)-3-[[(1S,3S)-3-(trifluoromethyl)cyclohexyl]amino]piperidin-2-one.

Molecular Properties

Compound Name(3S)-1-(1-methylpyrazol-3-yl)-3-[[(1S,3S)-3-(trifluoromethyl)cyclohexyl]amino]piperidin-2-one
PubChem CID99621281
Molecular FormulaC16H23F3N4O
Molecular Weight344.38 g/mol
Exact Mass344.18
IUPAC Name(3S)-1-(1-methylpyrazol-3-yl)-3-[[(1S,3S)-3-(trifluoromethyl)cyclohexyl]amino]piperidin-2-one
SMILESCn1ccc(N2CCC[C@H](N[C@H]3CCC[C@H](C(F)(F)F)C3)C2=O)n1
InChIInChI=1S/C16H23F3N4O/c1-22-9-7-14(21-22)23-8-3-6-13(15(23)24)20-12-5-2-4-11(10-12)16(17,18)19/h7,9,11-13,20H,2-6,8,10H2,1H3/t11-,12-,13-/m0/s1
InChIKeyULKRQDQKSYNWNT-AVGNSLFASA-N
XLogP2.63
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.38
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3S)-1-(1-methylpyrazol-3-yl)-3-[[(1S,3S)-3-(trifluoromethyl)cyclohexyl]amino]piperidin-2-one?
The IUPAC name of (3S)-1-(1-methylpyrazol-3-yl)-3-[[(1S,3S)-3-(trifluoromethyl)cyclohexyl]amino]piperidin-2-one (CID 99621281) is (3S)-1-(1-methylpyrazol-3-yl)-3-[[(1S,3S)-3-(trifluoromethyl)cyclohexyl]amino]piperidin-2-one.
What is the SMILES notation for (3S)-1-(1-methylpyrazol-3-yl)-3-[[(1S,3S)-3-(trifluoromethyl)cyclohexyl]amino]piperidin-2-one?
The canonical SMILES for (3S)-1-(1-methylpyrazol-3-yl)-3-[[(1S,3S)-3-(trifluoromethyl)cyclohexyl]amino]piperidin-2-one is Cn1ccc(N2CCC[C@H](N[C@H]3CCC[C@H](C(F)(F)F)C3)C2=O)n1.
What is the InChIKey of (3S)-1-(1-methylpyrazol-3-yl)-3-[[(1S,3S)-3-(trifluoromethyl)cyclohexyl]amino]piperidin-2-one?
The InChIKey is ULKRQDQKSYNWNT-AVGNSLFASA-N. The full InChI is InChI=1S/C16H23F3N4O/c1-22-9-7-14(21-22)23-8-3-6-13(15(23)24)20-12-5-2-4-11(10-12)16(17,18)19/h7,9,11-13,20H,2-6,8,10H2,1H3/t11-,12-,13-/m0/s1.
What are the key properties of (3S)-1-(1-methylpyrazol-3-yl)-3-[[(1S,3S)-3-(trifluoromethyl)cyclohexyl]amino]piperidin-2-one?
(3S)-1-(1-methylpyrazol-3-yl)-3-[[(1S,3S)-3-(trifluoromethyl)cyclohexyl]amino]piperidin-2-one has a molecular weight of 344.38 g/mol, XLogP of 2.63, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-(1-methylpyrazol-3-yl)-3-[[(1S,3S)-3-(trifluoromethyl)cyclohexyl]amino]piperidin-2-one is sourced from PubChem (CID 99621281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).