(3S)-3-[[(2R,3R)-3-methyl-4-(2-nitrophenyl)butan-2-yl]amino]-1-(2,2,2-trifluoroethyl)piperidin-2-one

C18H24F3N3O3 — CID 124861798

IUPAC(3S)-3-[[(2R,3R)-3-methyl-4-(2-nitrophenyl)butan-2-yl]amino]-1-(2,2,2-trifluoroethyl)piperidin-2-one
SMILESC[C@H](Cc1ccccc1[N+](=O)[O-])[C@@H](C)N[C@H]1CCCN(CC(F)(F)F)C1=O
InChIInChI=1S/C18H24F3N3O3/c1-12(10-14-6-3-4-8-16(14)24(26)27)13(2)22-15-7-5-9-23(17(15)25)11-18(19,20)21/h3-4,6,8,12-13,15,22H,5,7,9-11H2,1-2H3/t12-,13-,15+/m1/s1
InChIKeyJRYVQVSWNRULKX-NFAWXSAZSA-N
MW387.40 g/mol
LogP3.30
Rot. Bonds7

About (3S)-3-[[(2R,3R)-3-methyl-4-(2-nitrophenyl)butan-2-yl]amino]-1-(2,2,2-trifluoroethyl)piperidin-2-one

(3S)-3-[[(2R,3R)-3-methyl-4-(2-nitrophenyl)butan-2-yl]amino]-1-(2,2,2-trifluoroethyl)piperidin-2-one (PubChem CID 124861798) has the molecular formula C18H24F3N3O3 and a molecular weight of 387.40 g/mol. Its IUPAC name is (3S)-3-[[(2R,3R)-3-methyl-4-(2-nitrophenyl)butan-2-yl]amino]-1-(2,2,2-trifluoroethyl)piperidin-2-one.

Molecular Properties

Compound Name(3S)-3-[[(2R,3R)-3-methyl-4-(2-nitrophenyl)butan-2-yl]amino]-1-(2,2,2-trifluoroethyl)piperidin-2-one
PubChem CID124861798
Molecular FormulaC18H24F3N3O3
Molecular Weight387.40 g/mol
Exact Mass387.18
IUPAC Name(3S)-3-[[(2R,3R)-3-methyl-4-(2-nitrophenyl)butan-2-yl]amino]-1-(2,2,2-trifluoroethyl)piperidin-2-one
SMILESC[C@H](Cc1ccccc1[N+](=O)[O-])[C@@H](C)N[C@H]1CCCN(CC(F)(F)F)C1=O
InChIInChI=1S/C18H24F3N3O3/c1-12(10-14-6-3-4-8-16(14)24(26)27)13(2)22-15-7-5-9-23(17(15)25)11-18(19,20)21/h3-4,6,8,12-13,15,22H,5,7,9-11H2,1-2H3/t12-,13-,15+/m1/s1
InChIKeyJRYVQVSWNRULKX-NFAWXSAZSA-N
XLogP3.30
TPSA75.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.40
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-(2-nitrophenyl)-N-[(3S)-2-oxo-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]acetamide
CID 96524018
(3R)-3-[[(1S)-1-(2-fluorophenyl)propyl]amino]-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one
CID 99820138
1-[2-(2-methylphenyl)ethyl]-3-(propan-2-ylamino)piperidin-2-one
CID 79754766
1-(2,2-difluoroethyl)-2-nitrobenzene
CID 142566464
4-cyclohexyl-N-methyl-1-(2-nitrophenyl)butan-2-amine
CID 61080065
1-methyl-3-[2-(2-nitrophenyl)ethylamino]pyrrolidin-2-one
CID 103711175
N-[(2-nitrophenyl)methyl]-1-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methanamine
CID 119126967
N,2-dimethyl-1-(2-nitrophenyl)pentan-3-amine
CID 63561349
1-[3-(1-aminoethyl)piperidin-1-yl]-2-(2-nitrophenyl)ethanone;hydrochloride
CID 119592640
(3R)-3-[(4-fluoro-3-methoxyphenyl)methylamino]-1-(2,2,2-trifluoroethyl)piperidin-2-one
CID 97242296
3-methylsulfanyl-1-[(2-nitrophenyl)methyl]pyrrolidin-2-one
CID 166514311
1-(2-bromo-2-cyclohexylethyl)-2-nitrobenzene
CID 63544135

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[[(2R,3R)-3-methyl-4-(2-nitrophenyl)butan-2-yl]amino]-1-(2,2,2-trifluoroethyl)piperidin-2-one?
The IUPAC name of (3S)-3-[[(2R,3R)-3-methyl-4-(2-nitrophenyl)butan-2-yl]amino]-1-(2,2,2-trifluoroethyl)piperidin-2-one (CID 124861798) is (3S)-3-[[(2R,3R)-3-methyl-4-(2-nitrophenyl)butan-2-yl]amino]-1-(2,2,2-trifluoroethyl)piperidin-2-one.
What is the SMILES notation for (3S)-3-[[(2R,3R)-3-methyl-4-(2-nitrophenyl)butan-2-yl]amino]-1-(2,2,2-trifluoroethyl)piperidin-2-one?
The canonical SMILES for (3S)-3-[[(2R,3R)-3-methyl-4-(2-nitrophenyl)butan-2-yl]amino]-1-(2,2,2-trifluoroethyl)piperidin-2-one is C[C@H](Cc1ccccc1[N+](=O)[O-])[C@@H](C)N[C@H]1CCCN(CC(F)(F)F)C1=O.
What is the InChIKey of (3S)-3-[[(2R,3R)-3-methyl-4-(2-nitrophenyl)butan-2-yl]amino]-1-(2,2,2-trifluoroethyl)piperidin-2-one?
The InChIKey is JRYVQVSWNRULKX-NFAWXSAZSA-N. The full InChI is InChI=1S/C18H24F3N3O3/c1-12(10-14-6-3-4-8-16(14)24(26)27)13(2)22-15-7-5-9-23(17(15)25)11-18(19,20)21/h3-4,6,8,12-13,15,22H,5,7,9-11H2,1-2H3/t12-,13-,15+/m1/s1.
What are the key properties of (3S)-3-[[(2R,3R)-3-methyl-4-(2-nitrophenyl)butan-2-yl]amino]-1-(2,2,2-trifluoroethyl)piperidin-2-one?
(3S)-3-[[(2R,3R)-3-methyl-4-(2-nitrophenyl)butan-2-yl]amino]-1-(2,2,2-trifluoroethyl)piperidin-2-one has a molecular weight of 387.40 g/mol, XLogP of 3.30, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[[(2R,3R)-3-methyl-4-(2-nitrophenyl)butan-2-yl]amino]-1-(2,2,2-trifluoroethyl)piperidin-2-one is sourced from PubChem (CID 124861798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).