ethyl 6-[(2S)-2-[methoxy(methyl)carbamoyl]-4-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]pyridine-3-carboxylate

C22H24F3N3O4 — CID 156694681

IUPACethyl 6-[(2S)-2-[methoxy(methyl)carbamoyl]-4-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]pyridine-3-carboxylate
SMILESCCOC(=O)c1ccc(N2CC(c3ccc(C(F)(F)F)cc3)C[C@H]2C(=O)N(C)OC)nc1
InChIInChI=1S/C22H24F3N3O4/c1-4-32-21(30)15-7-10-19(26-12-15)28-13-16(11-18(28)20(29)27(2)31-3)14-5-8-17(9-6-14)22(23,24)25/h5-10,12,16,18H,4,11,13H2,1-3H3/t16?,18-/m0/s1
InChIKeyWFSZXXKHAAOOJB-DAFXYXGESA-N
MW451.45 g/mol
LogP3.66
Rot. Bonds6

About ethyl 6-[(2S)-2-[methoxy(methyl)carbamoyl]-4-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]pyridine-3-carboxylate

ethyl 6-[(2S)-2-[methoxy(methyl)carbamoyl]-4-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]pyridine-3-carboxylate (PubChem CID 156694681) has the molecular formula C22H24F3N3O4 and a molecular weight of 451.45 g/mol. Its IUPAC name is ethyl 6-[(2S)-2-[methoxy(methyl)carbamoyl]-4-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]pyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 6-[(2S)-2-[methoxy(methyl)carbamoyl]-4-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]pyridine-3-carboxylate
PubChem CID156694681
Molecular FormulaC22H24F3N3O4
Molecular Weight451.45 g/mol
Exact Mass451.17
IUPAC Nameethyl 6-[(2S)-2-[methoxy(methyl)carbamoyl]-4-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]pyridine-3-carboxylate
SMILESCCOC(=O)c1ccc(N2CC(c3ccc(C(F)(F)F)cc3)C[C@H]2C(=O)N(C)OC)nc1
InChIInChI=1S/C22H24F3N3O4/c1-4-32-21(30)15-7-10-19(26-12-15)28-13-16(11-18(28)20(29)27(2)31-3)14-5-8-17(9-6-14)22(23,24)25/h5-10,12,16,18H,4,11,13H2,1-3H3/t16?,18-/m0/s1
InChIKeyWFSZXXKHAAOOJB-DAFXYXGESA-N
XLogP3.66
TPSA71.97 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.45
LogP ≤ 53.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

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
N-[(4-ethylsulfonylphenyl)methyl]-6-[(2S)-2-(methoxymethyl)-4-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]pyridine-3-carboxamide
CID 146298312
1-(4-ethylsulfonylphenyl)-N-[6-[(2S)-2-(1-methoxyethenyl)-4-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]-3-pyridinyl]methanesulfonamide
CID 146298220
tert-butyl (2S)-2-[ethyl(methyl)carbamoyl]-4-[4-(trifluoromethyl)phenyl]pyrrolidine-1-carboxylate
CID 156694625
ethyl 6-[1-[[4-(trifluoromethyl)phenyl]carbamoyl]piperidin-4-yl]pyridine-3-carboxylate
CID 135126252
2-[(2S)-2-(methoxymethyl)-4-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]-5-nitropyridine
CID 150136701
(2S)-N-methoxy-N-methyl-4-[4-(trifluoromethyl)phenyl]pyrrolidine-2-carboxamide
CID 156694647
6-[2-(difluoromethoxymethyl)-4-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]-N-[(4-ethylsulfanylphenyl)methyl]pyridine-3-carboxamide
CID 146298319
methyl 4-[(2S)-2-(hydroxymethyl)-4-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]benzoate
CID 156694540
6-[(2S)-2-(cyclopropylmethoxymethyl)-4-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]-N-[(4-ethylsulfonylphenyl)methyl]pyridine-3-carboxamide
CID 146298452
ethyl 6-(2-ethylpiperidin-1-yl)pyridine-3-carboxylate
CID 103613521

Frequently Asked Questions

What is the IUPAC name of ethyl 6-[(2S)-2-[methoxy(methyl)carbamoyl]-4-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]pyridine-3-carboxylate?
The IUPAC name of ethyl 6-[(2S)-2-[methoxy(methyl)carbamoyl]-4-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]pyridine-3-carboxylate (CID 156694681) is ethyl 6-[(2S)-2-[methoxy(methyl)carbamoyl]-4-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]pyridine-3-carboxylate.
What is the SMILES notation for ethyl 6-[(2S)-2-[methoxy(methyl)carbamoyl]-4-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]pyridine-3-carboxylate?
The canonical SMILES for ethyl 6-[(2S)-2-[methoxy(methyl)carbamoyl]-4-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]pyridine-3-carboxylate is CCOC(=O)c1ccc(N2CC(c3ccc(C(F)(F)F)cc3)C[C@H]2C(=O)N(C)OC)nc1.
What is the InChIKey of ethyl 6-[(2S)-2-[methoxy(methyl)carbamoyl]-4-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]pyridine-3-carboxylate?
The InChIKey is WFSZXXKHAAOOJB-DAFXYXGESA-N. The full InChI is InChI=1S/C22H24F3N3O4/c1-4-32-21(30)15-7-10-19(26-12-15)28-13-16(11-18(28)20(29)27(2)31-3)14-5-8-17(9-6-14)22(23,24)25/h5-10,12,16,18H,4,11,13H2,1-3H3/t16?,18-/m0/s1.
What are the key properties of ethyl 6-[(2S)-2-[methoxy(methyl)carbamoyl]-4-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]pyridine-3-carboxylate?
ethyl 6-[(2S)-2-[methoxy(methyl)carbamoyl]-4-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]pyridine-3-carboxylate has a molecular weight of 451.45 g/mol, XLogP of 3.66, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-[(2S)-2-[methoxy(methyl)carbamoyl]-4-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]pyridine-3-carboxylate is sourced from PubChem (CID 156694681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).