(3S)-4-(5-nitro-2-pyridinyl)-3-[4-(trifluoromethyl)phenyl]morpholine

C16H14F3N3O3 — CID 153404142

IUPAC(3S)-4-(5-nitro-2-pyridinyl)-3-[4-(trifluoromethyl)phenyl]morpholine
SMILESO=[N+]([O-])c1ccc(N2CCOC[C@@H]2c2ccc(C(F)(F)F)cc2)nc1
InChIInChI=1S/C16H14F3N3O3/c17-16(18,19)12-3-1-11(2-4-12)14-10-25-8-7-21(14)15-6-5-13(9-20-15)22(23)24/h1-6,9,14H,7-8,10H2/t14-/m1/s1
InChIKeyOMOQDRYIINZUIM-CQSZACIVSA-N
MW353.30 g/mol
LogP3.59
Rot. Bonds3

About (3S)-4-(5-nitro-2-pyridinyl)-3-[4-(trifluoromethyl)phenyl]morpholine

(3S)-4-(5-nitro-2-pyridinyl)-3-[4-(trifluoromethyl)phenyl]morpholine (PubChem CID 153404142) has the molecular formula C16H14F3N3O3 and a molecular weight of 353.30 g/mol. Its IUPAC name is (3S)-4-(5-nitro-2-pyridinyl)-3-[4-(trifluoromethyl)phenyl]morpholine.

Molecular Properties

Compound Name(3S)-4-(5-nitro-2-pyridinyl)-3-[4-(trifluoromethyl)phenyl]morpholine
PubChem CID153404142
Molecular FormulaC16H14F3N3O3
Molecular Weight353.30 g/mol
Exact Mass353.10
IUPAC Name(3S)-4-(5-nitro-2-pyridinyl)-3-[4-(trifluoromethyl)phenyl]morpholine
SMILESO=[N+]([O-])c1ccc(N2CCOC[C@@H]2c2ccc(C(F)(F)F)cc2)nc1
InChIInChI=1S/C16H14F3N3O3/c17-16(18,19)12-3-1-11(2-4-12)14-10-25-8-7-21(14)15-6-5-13(9-20-15)22(23)24/h1-6,9,14H,7-8,10H2/t14-/m1/s1
InChIKeyOMOQDRYIINZUIM-CQSZACIVSA-N
XLogP3.59
TPSA68.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.30
LogP ≤ 53.59
H-Bond Donors ≤ 50
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

4-{5-Nitro-3-methyl-2-pyridinyl}morpholine
CID 4183387
(6S)-2-nitro-6-[3-[4-[5-(trifluoromethyl)-2-pyridyl]phenyl]propoxy]-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazine
CID 54757497
4-{5-Nitro-4-methyl-2-pyridinyl}morpholine
CID 5110550
Pyridine, 3-trifluoromethyl-2-(4-morpholyl)-5-nitro-
CID 606124
2-[4-Fluoro-2-[(4s)-4-phenyl-4,5-dihydrooxazol-2-yl]phenylamino]-5-nitropyridine
CID 162625233
2-Morpholino-3-nitro-4-methylpyridine
CID 8208950
5-nitro-N-[1-[4-(trifluoromethyl)phenyl]ethyl]pyridin-2-amine
CID 42954862
1-(3-Nitropyridin-2-yl)-4-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]piperazine
CID 10452971
2-[4-[3-(2,6-Difluorophenyl)prop-2-ynylidene]piperidin-1-yl]-3-nitropyridine
CID 25181788
(2S)-2-[(5-Nitropyridin-2-yl)amino]-3-phenylpropan-1-ol
CID 44630405
2-[4-[3-(3,5-Difluorophenyl)prop-2-ynylidene]piperidin-1-yl]-3-nitropyridine
CID 57574924
5'-nitro-4-(3-triflouromethyl-phenyl)-3,4,5,6-tetrahydro-2H-[1,2']bipyridinyl
CID 67435710

Frequently Asked Questions

What is the IUPAC name of (3S)-4-(5-nitro-2-pyridinyl)-3-[4-(trifluoromethyl)phenyl]morpholine?
The IUPAC name of (3S)-4-(5-nitro-2-pyridinyl)-3-[4-(trifluoromethyl)phenyl]morpholine (CID 153404142) is (3S)-4-(5-nitro-2-pyridinyl)-3-[4-(trifluoromethyl)phenyl]morpholine.
What is the SMILES notation for (3S)-4-(5-nitro-2-pyridinyl)-3-[4-(trifluoromethyl)phenyl]morpholine?
The canonical SMILES for (3S)-4-(5-nitro-2-pyridinyl)-3-[4-(trifluoromethyl)phenyl]morpholine is O=[N+]([O-])c1ccc(N2CCOC[C@@H]2c2ccc(C(F)(F)F)cc2)nc1.
What is the InChIKey of (3S)-4-(5-nitro-2-pyridinyl)-3-[4-(trifluoromethyl)phenyl]morpholine?
The InChIKey is OMOQDRYIINZUIM-CQSZACIVSA-N. The full InChI is InChI=1S/C16H14F3N3O3/c17-16(18,19)12-3-1-11(2-4-12)14-10-25-8-7-21(14)15-6-5-13(9-20-15)22(23)24/h1-6,9,14H,7-8,10H2/t14-/m1/s1.
What are the key properties of (3S)-4-(5-nitro-2-pyridinyl)-3-[4-(trifluoromethyl)phenyl]morpholine?
(3S)-4-(5-nitro-2-pyridinyl)-3-[4-(trifluoromethyl)phenyl]morpholine has a molecular weight of 353.30 g/mol, XLogP of 3.59, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-4-(5-nitro-2-pyridinyl)-3-[4-(trifluoromethyl)phenyl]morpholine is sourced from PubChem (CID 153404142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).