(3R)-3-[[(1S)-4-(4-fluorophenyl)cyclohex-3-en-1-yl]amino]-1-(1-methylpyrazol-3-yl)piperidin-2-one

C21H25FN4O — CID 97260411

IUPAC(3R)-3-[[(1S)-4-(4-fluorophenyl)cyclohex-3-en-1-yl]amino]-1-(1-methylpyrazol-3-yl)piperidin-2-one
SMILESCn1ccc(N2CCC[C@@H](N[C@@H]3CC=C(c4ccc(F)cc4)CC3)C2=O)n1
InChIInChI=1S/C21H25FN4O/c1-25-14-12-20(24-25)26-13-2-3-19(21(26)27)23-18-10-6-16(7-11-18)15-4-8-17(22)9-5-15/h4-6,8-9,12,14,18-19,23H,2-3,7,10-11,13H2,1H3/t18-,19-/m1/s1
InChIKeyVEDQLMFWPKRPLF-RTBURBONSA-N
MW368.46 g/mol
LogP3.28
Rot. Bonds4

About (3R)-3-[[(1S)-4-(4-fluorophenyl)cyclohex-3-en-1-yl]amino]-1-(1-methylpyrazol-3-yl)piperidin-2-one

(3R)-3-[[(1S)-4-(4-fluorophenyl)cyclohex-3-en-1-yl]amino]-1-(1-methylpyrazol-3-yl)piperidin-2-one (PubChem CID 97260411) has the molecular formula C21H25FN4O and a molecular weight of 368.46 g/mol. Its IUPAC name is (3R)-3-[[(1S)-4-(4-fluorophenyl)cyclohex-3-en-1-yl]amino]-1-(1-methylpyrazol-3-yl)piperidin-2-one.

Molecular Properties

Compound Name(3R)-3-[[(1S)-4-(4-fluorophenyl)cyclohex-3-en-1-yl]amino]-1-(1-methylpyrazol-3-yl)piperidin-2-one
PubChem CID97260411
Molecular FormulaC21H25FN4O
Molecular Weight368.46 g/mol
Exact Mass368.20
IUPAC Name(3R)-3-[[(1S)-4-(4-fluorophenyl)cyclohex-3-en-1-yl]amino]-1-(1-methylpyrazol-3-yl)piperidin-2-one
SMILESCn1ccc(N2CCC[C@@H](N[C@@H]3CC=C(c4ccc(F)cc4)CC3)C2=O)n1
InChIInChI=1S/C21H25FN4O/c1-25-14-12-20(24-25)26-13-2-3-19(21(26)27)23-18-10-6-16(7-11-18)15-4-8-17(22)9-5-15/h4-6,8-9,12,14,18-19,23H,2-3,7,10-11,13H2,1H3/t18-,19-/m1/s1
InChIKeyVEDQLMFWPKRPLF-RTBURBONSA-N
XLogP3.28
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.46
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3R)-3-[[(1S)-4-(4-fluorophenyl)cyclohex-3-en-1-yl]amino]-1-(1-methylpyrazol-3-yl)piperidin-2-one?
The IUPAC name of (3R)-3-[[(1S)-4-(4-fluorophenyl)cyclohex-3-en-1-yl]amino]-1-(1-methylpyrazol-3-yl)piperidin-2-one (CID 97260411) is (3R)-3-[[(1S)-4-(4-fluorophenyl)cyclohex-3-en-1-yl]amino]-1-(1-methylpyrazol-3-yl)piperidin-2-one.
What is the SMILES notation for (3R)-3-[[(1S)-4-(4-fluorophenyl)cyclohex-3-en-1-yl]amino]-1-(1-methylpyrazol-3-yl)piperidin-2-one?
The canonical SMILES for (3R)-3-[[(1S)-4-(4-fluorophenyl)cyclohex-3-en-1-yl]amino]-1-(1-methylpyrazol-3-yl)piperidin-2-one is Cn1ccc(N2CCC[C@@H](N[C@@H]3CC=C(c4ccc(F)cc4)CC3)C2=O)n1.
What is the InChIKey of (3R)-3-[[(1S)-4-(4-fluorophenyl)cyclohex-3-en-1-yl]amino]-1-(1-methylpyrazol-3-yl)piperidin-2-one?
The InChIKey is VEDQLMFWPKRPLF-RTBURBONSA-N. The full InChI is InChI=1S/C21H25FN4O/c1-25-14-12-20(24-25)26-13-2-3-19(21(26)27)23-18-10-6-16(7-11-18)15-4-8-17(22)9-5-15/h4-6,8-9,12,14,18-19,23H,2-3,7,10-11,13H2,1H3/t18-,19-/m1/s1.
What are the key properties of (3R)-3-[[(1S)-4-(4-fluorophenyl)cyclohex-3-en-1-yl]amino]-1-(1-methylpyrazol-3-yl)piperidin-2-one?
(3R)-3-[[(1S)-4-(4-fluorophenyl)cyclohex-3-en-1-yl]amino]-1-(1-methylpyrazol-3-yl)piperidin-2-one has a molecular weight of 368.46 g/mol, XLogP of 3.28, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[[(1S)-4-(4-fluorophenyl)cyclohex-3-en-1-yl]amino]-1-(1-methylpyrazol-3-yl)piperidin-2-one is sourced from PubChem (CID 97260411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).