(5-nitro-2-phenoxyphenyl)-[4-[(1R)-2,2,2-trifluoro-1-hydroxyethyl]piperidin-1-yl]methanone

C20H19F3N2O5 — CID 97016309

IUPAC(5-nitro-2-phenoxyphenyl)-[4-[(1R)-2,2,2-trifluoro-1-hydroxyethyl]piperidin-1-yl]methanone
SMILESO=C(c1cc([N+](=O)[O-])ccc1Oc1ccccc1)N1CCC([C@@H](O)C(F)(F)F)CC1
InChIInChI=1S/C20H19F3N2O5/c21-20(22,23)18(26)13-8-10-24(11-9-13)19(27)16-12-14(25(28)29)6-7-17(16)30-15-4-2-1-3-5-15/h1-7,12-13,18,26H,8-11H2/t18-/m1/s1
InChIKeyROYRUESWORVGNX-GOSISDBHSA-N
MW424.38 g/mol
LogP4.16
Rot. Bonds5

About (5-nitro-2-phenoxyphenyl)-[4-[(1R)-2,2,2-trifluoro-1-hydroxyethyl]piperidin-1-yl]methanone

(5-nitro-2-phenoxyphenyl)-[4-[(1R)-2,2,2-trifluoro-1-hydroxyethyl]piperidin-1-yl]methanone (PubChem CID 97016309) has the molecular formula C20H19F3N2O5 and a molecular weight of 424.38 g/mol. Its IUPAC name is (5-nitro-2-phenoxyphenyl)-[4-[(1R)-2,2,2-trifluoro-1-hydroxyethyl]piperidin-1-yl]methanone.

Molecular Properties

Compound Name(5-nitro-2-phenoxyphenyl)-[4-[(1R)-2,2,2-trifluoro-1-hydroxyethyl]piperidin-1-yl]methanone
PubChem CID97016309
Molecular FormulaC20H19F3N2O5
Molecular Weight424.38 g/mol
Exact Mass424.12
IUPAC Name(5-nitro-2-phenoxyphenyl)-[4-[(1R)-2,2,2-trifluoro-1-hydroxyethyl]piperidin-1-yl]methanone
SMILESO=C(c1cc([N+](=O)[O-])ccc1Oc1ccccc1)N1CCC([C@@H](O)C(F)(F)F)CC1
InChIInChI=1S/C20H19F3N2O5/c21-20(22,23)18(26)13-8-10-24(11-9-13)19(27)16-12-14(25(28)29)6-7-17(16)30-15-4-2-1-3-5-15/h1-7,12-13,18,26H,8-11H2/t18-/m1/s1
InChIKeyROYRUESWORVGNX-GOSISDBHSA-N
XLogP4.16
TPSA92.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.38
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

1-(5-nitro-2-phenoxybenzoyl)-N-phenylpiperidine-4-carboxamide
CID 52637096
[4-(1-aminoethyl)piperidin-1-yl]-[2-(4-methoxyphenoxy)-5-nitrophenyl]methanone
CID 119520828
[3-(aminomethyl)pyrrolidin-1-yl]-(5-nitro-2-phenoxyphenyl)methanone;hydrochloride
CID 119484241
[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]-(5-nitro-2-phenoxyphenyl)methanone
CID 55755521
2-[4-(5-nitro-2-phenoxybenzoyl)piperazin-1-yl]pyridine-3-carbonitrile
CID 55759471
(5-nitro-2-phenoxyphenyl)-[(3S)-3-(1,3-thiazol-2-yl)piperidin-1-yl]methanone
CID 99804472
5-nitro-2-phenoxybenzoyl chloride
CID 21406549
(2-fluoro-5-nitrophenyl)-[4-(1-hydroxyethyl)piperidin-1-yl]methanone
CID 106835769
(4-benzylpiperidin-1-yl)-(2-methoxy-5-nitrophenyl)methanone
CID 9204523
(4-amino-3,3-dimethylpiperidin-1-yl)-[2-(4-methoxyphenoxy)-5-nitrophenyl]methanone
CID 120815106
(1,1-dioxo-1,4-thiazinan-4-yl)-[2-(4-methoxyphenoxy)-5-nitrophenyl]methanone
CID 56518506
(4-aminopiperidin-1-yl)-(2-methoxy-5-nitrophenyl)methanone;hydrochloride
CID 119376661

Frequently Asked Questions

What is the IUPAC name of (5-nitro-2-phenoxyphenyl)-[4-[(1R)-2,2,2-trifluoro-1-hydroxyethyl]piperidin-1-yl]methanone?
The IUPAC name of (5-nitro-2-phenoxyphenyl)-[4-[(1R)-2,2,2-trifluoro-1-hydroxyethyl]piperidin-1-yl]methanone (CID 97016309) is (5-nitro-2-phenoxyphenyl)-[4-[(1R)-2,2,2-trifluoro-1-hydroxyethyl]piperidin-1-yl]methanone.
What is the SMILES notation for (5-nitro-2-phenoxyphenyl)-[4-[(1R)-2,2,2-trifluoro-1-hydroxyethyl]piperidin-1-yl]methanone?
The canonical SMILES for (5-nitro-2-phenoxyphenyl)-[4-[(1R)-2,2,2-trifluoro-1-hydroxyethyl]piperidin-1-yl]methanone is O=C(c1cc([N+](=O)[O-])ccc1Oc1ccccc1)N1CCC([C@@H](O)C(F)(F)F)CC1.
What is the InChIKey of (5-nitro-2-phenoxyphenyl)-[4-[(1R)-2,2,2-trifluoro-1-hydroxyethyl]piperidin-1-yl]methanone?
The InChIKey is ROYRUESWORVGNX-GOSISDBHSA-N. The full InChI is InChI=1S/C20H19F3N2O5/c21-20(22,23)18(26)13-8-10-24(11-9-13)19(27)16-12-14(25(28)29)6-7-17(16)30-15-4-2-1-3-5-15/h1-7,12-13,18,26H,8-11H2/t18-/m1/s1.
What are the key properties of (5-nitro-2-phenoxyphenyl)-[4-[(1R)-2,2,2-trifluoro-1-hydroxyethyl]piperidin-1-yl]methanone?
(5-nitro-2-phenoxyphenyl)-[4-[(1R)-2,2,2-trifluoro-1-hydroxyethyl]piperidin-1-yl]methanone has a molecular weight of 424.38 g/mol, XLogP of 4.16, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5-nitro-2-phenoxyphenyl)-[4-[(1R)-2,2,2-trifluoro-1-hydroxyethyl]piperidin-1-yl]methanone is sourced from PubChem (CID 97016309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).