(3S)-1-(1-methylpyrazol-4-yl)-3-[[(1R,3S)-3-(trifluoromethyl)cyclohexyl]amino]pyrrolidin-2-one

C15H21F3N4O — CID 99621152

IUPAC(3S)-1-(1-methylpyrazol-4-yl)-3-[[(1R,3S)-3-(trifluoromethyl)cyclohexyl]amino]pyrrolidin-2-one
SMILESCn1cc(N2CC[C@H](N[C@@H]3CCC[C@H](C(F)(F)F)C3)C2=O)cn1
InChIInChI=1S/C15H21F3N4O/c1-21-9-12(8-19-21)22-6-5-13(14(22)23)20-11-4-2-3-10(7-11)15(16,17)18/h8-11,13,20H,2-7H2,1H3/t10-,11+,13-/m0/s1
InChIKeySJKJQJUSMXCMHW-LOWVWBTDSA-N
MW330.35 g/mol
LogP2.24
Rot. Bonds3

About (3S)-1-(1-methylpyrazol-4-yl)-3-[[(1R,3S)-3-(trifluoromethyl)cyclohexyl]amino]pyrrolidin-2-one

(3S)-1-(1-methylpyrazol-4-yl)-3-[[(1R,3S)-3-(trifluoromethyl)cyclohexyl]amino]pyrrolidin-2-one (PubChem CID 99621152) has the molecular formula C15H21F3N4O and a molecular weight of 330.35 g/mol. Its IUPAC name is (3S)-1-(1-methylpyrazol-4-yl)-3-[[(1R,3S)-3-(trifluoromethyl)cyclohexyl]amino]pyrrolidin-2-one.

Molecular Properties

Compound Name(3S)-1-(1-methylpyrazol-4-yl)-3-[[(1R,3S)-3-(trifluoromethyl)cyclohexyl]amino]pyrrolidin-2-one
PubChem CID99621152
Molecular FormulaC15H21F3N4O
Molecular Weight330.35 g/mol
Exact Mass330.17
IUPAC Name(3S)-1-(1-methylpyrazol-4-yl)-3-[[(1R,3S)-3-(trifluoromethyl)cyclohexyl]amino]pyrrolidin-2-one
SMILESCn1cc(N2CC[C@H](N[C@@H]3CCC[C@H](C(F)(F)F)C3)C2=O)cn1
InChIInChI=1S/C15H21F3N4O/c1-21-9-12(8-19-21)22-6-5-13(14(22)23)20-11-4-2-3-10(7-11)15(16,17)18/h8-11,13,20H,2-7H2,1H3/t10-,11+,13-/m0/s1
InChIKeySJKJQJUSMXCMHW-LOWVWBTDSA-N
XLogP2.24
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.35
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-methyl-3-[[3-(trifluoromethyl)cyclohexyl]amino]pyrrolidin-2-one
CID 102613000
(3R)-1-pyridin-3-yl-3-[[(1S,3R)-3-(trifluoromethyl)cyclohexyl]amino]piperidin-2-one
CID 129429821
3-[(3-methylcyclohexyl)methylamino]-1-(1-methylpyrazol-4-yl)pyrrolidin-2-one
CID 119128338
N-[1-(1-methylpyrazol-4-yl)-2-oxopyrrolidin-3-yl]-6-(trifluoromethyl)pyridine-3-sulfonamide
CID 126794567
1-(1-methylpyrazol-4-yl)-3-(4,5,6,7-tetrahydro-1-benzothiophen-4-ylamino)pyrrolidin-2-one
CID 75515352
1-(1-methylpyrazol-4-yl)-3-[[7-(trifluoromethyl)quinolin-4-yl]amino]pyrrolidin-2-one
CID 133402039
1-(1-methylpyrazol-4-yl)-3-(pyridin-2-ylamino)pyrrolidin-2-one
CID 133306421
2-[[1-(1-methylpyrazol-4-yl)-2-oxopyrrolidin-3-yl]amino]-5-(trifluoromethyl)benzonitrile
CID 71915118
1-(1-methylpyrazol-4-yl)-3-[(6-methyl-2-pyridinyl)amino]pyrrolidin-2-one
CID 133483353
(3R)-3-[(3,5-dichloro-2-pyridinyl)amino]-1-(1-methylpyrazol-4-yl)pyrrolidin-2-one
CID 124721637
trans-(1R,3R)-3-(trifluoromethyl)-N-[(1R,3S)-3-(trifluoromethyl)cyclohexyl]cyclohexan-1-amine
CID 39870295
6-[[1-(1-methylpyrazol-4-yl)-2-oxopyrrolidin-3-yl]amino]pyridine-2-carboxylic acid
CID 122053869

Frequently Asked Questions

What is the IUPAC name of (3S)-1-(1-methylpyrazol-4-yl)-3-[[(1R,3S)-3-(trifluoromethyl)cyclohexyl]amino]pyrrolidin-2-one?
The IUPAC name of (3S)-1-(1-methylpyrazol-4-yl)-3-[[(1R,3S)-3-(trifluoromethyl)cyclohexyl]amino]pyrrolidin-2-one (CID 99621152) is (3S)-1-(1-methylpyrazol-4-yl)-3-[[(1R,3S)-3-(trifluoromethyl)cyclohexyl]amino]pyrrolidin-2-one.
What is the SMILES notation for (3S)-1-(1-methylpyrazol-4-yl)-3-[[(1R,3S)-3-(trifluoromethyl)cyclohexyl]amino]pyrrolidin-2-one?
The canonical SMILES for (3S)-1-(1-methylpyrazol-4-yl)-3-[[(1R,3S)-3-(trifluoromethyl)cyclohexyl]amino]pyrrolidin-2-one is Cn1cc(N2CC[C@H](N[C@@H]3CCC[C@H](C(F)(F)F)C3)C2=O)cn1.
What is the InChIKey of (3S)-1-(1-methylpyrazol-4-yl)-3-[[(1R,3S)-3-(trifluoromethyl)cyclohexyl]amino]pyrrolidin-2-one?
The InChIKey is SJKJQJUSMXCMHW-LOWVWBTDSA-N. The full InChI is InChI=1S/C15H21F3N4O/c1-21-9-12(8-19-21)22-6-5-13(14(22)23)20-11-4-2-3-10(7-11)15(16,17)18/h8-11,13,20H,2-7H2,1H3/t10-,11+,13-/m0/s1.
What are the key properties of (3S)-1-(1-methylpyrazol-4-yl)-3-[[(1R,3S)-3-(trifluoromethyl)cyclohexyl]amino]pyrrolidin-2-one?
(3S)-1-(1-methylpyrazol-4-yl)-3-[[(1R,3S)-3-(trifluoromethyl)cyclohexyl]amino]pyrrolidin-2-one has a molecular weight of 330.35 g/mol, XLogP of 2.24, 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-4-yl)-3-[[(1R,3S)-3-(trifluoromethyl)cyclohexyl]amino]pyrrolidin-2-one is sourced from PubChem (CID 99621152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).