2-[(2S)-2-(methoxymethyl)-4-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]-5-nitropyridine

C18H18F3N3O3 — CID 150136701

IUPAC2-[(2S)-2-(methoxymethyl)-4-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]-5-nitropyridine
SMILESCOC[C@@H]1CC(c2ccc(C(F)(F)F)cc2)CN1c1ccc([N+](=O)[O-])cn1
InChIInChI=1S/C18H18F3N3O3/c1-27-11-16-8-13(12-2-4-14(5-3-12)18(19,20)21)10-23(16)17-7-6-15(9-22-17)24(25)26/h2-7,9,13,16H,8,10-11H2,1H3/t13?,16-/m0/s1
InChIKeyFCJZGGHTOKCZRN-VYIIXAMBSA-N
MW381.35 g/mol
LogP4.02
Rot. Bonds5

About 2-[(2S)-2-(methoxymethyl)-4-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]-5-nitropyridine

2-[(2S)-2-(methoxymethyl)-4-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]-5-nitropyridine (PubChem CID 150136701) has the molecular formula C18H18F3N3O3 and a molecular weight of 381.35 g/mol. Its IUPAC name is 2-[(2S)-2-(methoxymethyl)-4-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]-5-nitropyridine.

Molecular Properties

Compound Name2-[(2S)-2-(methoxymethyl)-4-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]-5-nitropyridine
PubChem CID150136701
Molecular FormulaC18H18F3N3O3
Molecular Weight381.35 g/mol
Exact Mass381.13
IUPAC Name2-[(2S)-2-(methoxymethyl)-4-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]-5-nitropyridine
SMILESCOC[C@@H]1CC(c2ccc(C(F)(F)F)cc2)CN1c1ccc([N+](=O)[O-])cn1
InChIInChI=1S/C18H18F3N3O3/c1-27-11-16-8-13(12-2-4-14(5-3-12)18(19,20)21)10-23(16)17-7-6-15(9-22-17)24(25)26/h2-7,9,13,16H,8,10-11H2,1H3/t13?,16-/m0/s1
InChIKeyFCJZGGHTOKCZRN-VYIIXAMBSA-N
XLogP4.02
TPSA68.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.35
LogP ≤ 54.02
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

N-[(4-ethylsulfonylphenyl)methyl]-6-[(2S)-2-(methoxymethyl)-4-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]pyridine-3-carboxamide
CID 146298312
2-(4-ethylsulfonylphenyl)-N-[6-[(2S)-2-(methoxymethyl)-5-[4-(trifluoromethyl)phenyl]piperidin-1-yl]-3-pyridinyl]acetamide
CID 146298199
5-nitro-2-[3-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]pyrimidine
CID 151997556
6-[2-(difluoromethoxymethyl)-4-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]-N-[(4-ethylsulfanylphenyl)methyl]pyridine-3-carboxamide
CID 146298319
ethyl 6-[(2S)-2-[methoxy(methyl)carbamoyl]-4-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]pyridine-3-carboxylate
CID 156694681
ethyl 2-[(2S)-2-(1,1-difluoropropoxymethyl)-4-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]pyrimidine-5-carboxylate
CID 156694659
N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-6-[(2S)-2-[2-[methoxy(methyl)amino]-2-oxoethyl]-4-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]pyridine-3-carboxamide
CID 146298426
2-[(2S,5R)-2-(difluoromethoxymethyl)-5-[4-(trifluoromethyl)phenyl]piperidin-1-yl]-5-nitro-1,3-thiazole
CID 156774448
1-(4-nitrophenyl)-2-[4-(trifluoromethyl)phenyl]aziridine
CID 89119970
methyl 4-[(2S)-2-(hydroxymethyl)-4-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]benzoate
CID 156694540
1-(4-ethylsulfonylphenyl)-N-[6-[(2S)-2-(1-methoxyethenyl)-4-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]-3-pyridinyl]methanesulfonamide
CID 146298220
2-[2-(3-fluorophenyl)-4-methylpyrrolidin-1-yl]-5-nitropyridine
CID 153404148

Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-2-(methoxymethyl)-4-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]-5-nitropyridine?
The IUPAC name of 2-[(2S)-2-(methoxymethyl)-4-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]-5-nitropyridine (CID 150136701) is 2-[(2S)-2-(methoxymethyl)-4-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]-5-nitropyridine.
What is the SMILES notation for 2-[(2S)-2-(methoxymethyl)-4-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]-5-nitropyridine?
The canonical SMILES for 2-[(2S)-2-(methoxymethyl)-4-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]-5-nitropyridine is COC[C@@H]1CC(c2ccc(C(F)(F)F)cc2)CN1c1ccc([N+](=O)[O-])cn1.
What is the InChIKey of 2-[(2S)-2-(methoxymethyl)-4-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]-5-nitropyridine?
The InChIKey is FCJZGGHTOKCZRN-VYIIXAMBSA-N. The full InChI is InChI=1S/C18H18F3N3O3/c1-27-11-16-8-13(12-2-4-14(5-3-12)18(19,20)21)10-23(16)17-7-6-15(9-22-17)24(25)26/h2-7,9,13,16H,8,10-11H2,1H3/t13?,16-/m0/s1.
What are the key properties of 2-[(2S)-2-(methoxymethyl)-4-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]-5-nitropyridine?
2-[(2S)-2-(methoxymethyl)-4-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]-5-nitropyridine has a molecular weight of 381.35 g/mol, XLogP of 4.02, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S)-2-(methoxymethyl)-4-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]-5-nitropyridine is sourced from PubChem (CID 150136701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).