(4-tert-butyl-3-nitrophenyl)-[4-[(1S)-2,2,2-trifluoro-1-hydroxyethyl]piperidin-1-yl]methanone

C18H23F3N2O4 — CID 99630945

IUPAC(4-tert-butyl-3-nitrophenyl)-[4-[(1S)-2,2,2-trifluoro-1-hydroxyethyl]piperidin-1-yl]methanone
SMILESCC(C)(C)c1ccc(C(=O)N2CCC([C@H](O)C(F)(F)F)CC2)cc1[N+](=O)[O-]
InChIInChI=1S/C18H23F3N2O4/c1-17(2,3)13-5-4-12(10-14(13)23(26)27)16(25)22-8-6-11(7-9-22)15(24)18(19,20)21/h4-5,10-11,15,24H,6-9H2,1-3H3/t15-/m0/s1
InChIKeyNRBJENCCAARZQI-HNNXBMFYSA-N
MW388.39 g/mol
LogP3.67
Rot. Bonds3

About (4-tert-butyl-3-nitrophenyl)-[4-[(1S)-2,2,2-trifluoro-1-hydroxyethyl]piperidin-1-yl]methanone

(4-tert-butyl-3-nitrophenyl)-[4-[(1S)-2,2,2-trifluoro-1-hydroxyethyl]piperidin-1-yl]methanone (PubChem CID 99630945) has the molecular formula C18H23F3N2O4 and a molecular weight of 388.39 g/mol. Its IUPAC name is (4-tert-butyl-3-nitrophenyl)-[4-[(1S)-2,2,2-trifluoro-1-hydroxyethyl]piperidin-1-yl]methanone.

Molecular Properties

Compound Name(4-tert-butyl-3-nitrophenyl)-[4-[(1S)-2,2,2-trifluoro-1-hydroxyethyl]piperidin-1-yl]methanone
PubChem CID99630945
Molecular FormulaC18H23F3N2O4
Molecular Weight388.39 g/mol
Exact Mass388.16
IUPAC Name(4-tert-butyl-3-nitrophenyl)-[4-[(1S)-2,2,2-trifluoro-1-hydroxyethyl]piperidin-1-yl]methanone
SMILESCC(C)(C)c1ccc(C(=O)N2CCC([C@H](O)C(F)(F)F)CC2)cc1[N+](=O)[O-]
InChIInChI=1S/C18H23F3N2O4/c1-17(2,3)13-5-4-12(10-14(13)23(26)27)16(25)22-8-6-11(7-9-22)15(24)18(19,20)21/h4-5,10-11,15,24H,6-9H2,1-3H3/t15-/m0/s1
InChIKeyNRBJENCCAARZQI-HNNXBMFYSA-N
XLogP3.67
TPSA83.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.39
LogP ≤ 53.67
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

[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(4-tert-butyl-3-nitrophenyl)methanone;hydrochloride
CID 120659274
[4-(1-hydroxyethyl)piperidin-1-yl]-(3-hydroxy-4-nitrophenyl)methanone
CID 107076788
[4-(1-hydroxyethyl)piperidin-1-yl]-(3-methyl-4-nitrophenyl)methanone
CID 103677808
[4-(4-methoxyphenyl)piperidin-1-yl]-[3-nitro-4-(trifluoromethyl)phenyl]methanone
CID 69166796
(2R)-1-(4-tert-butyl-3-nitrobenzoyl)pyrrolidine-2-carboxylic acid
CID 119372210
1-(4-tert-butyl-3-nitrobenzoyl)pyrrolidine-2-carboxylic acid
CID 119357035
(3-chloro-4-nitrophenyl)-[4-(1-hydroxyethyl)piperidin-1-yl]methanone
CID 106835760
[4-(1-hydroxyethyl)piperidin-1-yl]-(3-nitro-4-pyrrolidin-1-ylphenyl)methanone
CID 111429772
(2R,3R)-1-(4-tert-butyl-3-nitrobenzoyl)-2-methylpiperidine-3-carboxylic acid
CID 122115004
2-[4-(4-tert-butyl-3-nitrobenzoyl)-1,4-diazepan-1-yl]-1-pyrrolidin-1-ylethanone
CID 78858898
(3-methylazetidin-1-yl)-[3-nitro-4-(1,1,2,2-tetrafluoroethoxy)phenyl]methanone
CID 166391033
[4-(ethylamino)-3-nitrophenyl]-(4-hydroxypiperidin-1-yl)methanone
CID 60675953

Frequently Asked Questions

What is the IUPAC name of (4-tert-butyl-3-nitrophenyl)-[4-[(1S)-2,2,2-trifluoro-1-hydroxyethyl]piperidin-1-yl]methanone?
The IUPAC name of (4-tert-butyl-3-nitrophenyl)-[4-[(1S)-2,2,2-trifluoro-1-hydroxyethyl]piperidin-1-yl]methanone (CID 99630945) is (4-tert-butyl-3-nitrophenyl)-[4-[(1S)-2,2,2-trifluoro-1-hydroxyethyl]piperidin-1-yl]methanone.
What is the SMILES notation for (4-tert-butyl-3-nitrophenyl)-[4-[(1S)-2,2,2-trifluoro-1-hydroxyethyl]piperidin-1-yl]methanone?
The canonical SMILES for (4-tert-butyl-3-nitrophenyl)-[4-[(1S)-2,2,2-trifluoro-1-hydroxyethyl]piperidin-1-yl]methanone is CC(C)(C)c1ccc(C(=O)N2CCC([C@H](O)C(F)(F)F)CC2)cc1[N+](=O)[O-].
What is the InChIKey of (4-tert-butyl-3-nitrophenyl)-[4-[(1S)-2,2,2-trifluoro-1-hydroxyethyl]piperidin-1-yl]methanone?
The InChIKey is NRBJENCCAARZQI-HNNXBMFYSA-N. The full InChI is InChI=1S/C18H23F3N2O4/c1-17(2,3)13-5-4-12(10-14(13)23(26)27)16(25)22-8-6-11(7-9-22)15(24)18(19,20)21/h4-5,10-11,15,24H,6-9H2,1-3H3/t15-/m0/s1.
What are the key properties of (4-tert-butyl-3-nitrophenyl)-[4-[(1S)-2,2,2-trifluoro-1-hydroxyethyl]piperidin-1-yl]methanone?
(4-tert-butyl-3-nitrophenyl)-[4-[(1S)-2,2,2-trifluoro-1-hydroxyethyl]piperidin-1-yl]methanone has a molecular weight of 388.39 g/mol, XLogP of 3.67, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-tert-butyl-3-nitrophenyl)-[4-[(1S)-2,2,2-trifluoro-1-hydroxyethyl]piperidin-1-yl]methanone is sourced from PubChem (CID 99630945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).