ethyl 2-[(2S)-2-(1,1-difluoropropoxymethyl)-4-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]pyrimidine-5-carboxylate

C22H24F5N3O3 — CID 156694659

IUPACethyl 2-[(2S)-2-(1,1-difluoropropoxymethyl)-4-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]pyrimidine-5-carboxylate
SMILESCCOC(=O)c1cnc(N2CC(c3ccc(C(F)(F)F)cc3)C[C@H]2COC(F)(F)CC)nc1
InChIInChI=1S/C22H24F5N3O3/c1-3-21(23,24)33-13-18-9-15(14-5-7-17(8-6-14)22(25,26)27)12-30(18)20-28-10-16(11-29-20)19(31)32-4-2/h5-8,10-11,15,18H,3-4,9,12-13H2,1-2H3/t15?,18-/m0/s1
InChIKeyNUHQHIIICBAKBC-PKHIMPSTSA-N
MW473.44 g/mol
LogP5.05
Rot. Bonds8

About ethyl 2-[(2S)-2-(1,1-difluoropropoxymethyl)-4-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]pyrimidine-5-carboxylate

ethyl 2-[(2S)-2-(1,1-difluoropropoxymethyl)-4-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]pyrimidine-5-carboxylate (PubChem CID 156694659) has the molecular formula C22H24F5N3O3 and a molecular weight of 473.44 g/mol. Its IUPAC name is ethyl 2-[(2S)-2-(1,1-difluoropropoxymethyl)-4-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 2-[(2S)-2-(1,1-difluoropropoxymethyl)-4-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]pyrimidine-5-carboxylate
PubChem CID156694659
Molecular FormulaC22H24F5N3O3
Molecular Weight473.44 g/mol
Exact Mass473.17
IUPAC Nameethyl 2-[(2S)-2-(1,1-difluoropropoxymethyl)-4-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]pyrimidine-5-carboxylate
SMILESCCOC(=O)c1cnc(N2CC(c3ccc(C(F)(F)F)cc3)C[C@H]2COC(F)(F)CC)nc1
InChIInChI=1S/C22H24F5N3O3/c1-3-21(23,24)33-13-18-9-15(14-5-7-17(8-6-14)22(25,26)27)12-30(18)20-28-10-16(11-29-20)19(31)32-4-2/h5-8,10-11,15,18H,3-4,9,12-13H2,1-2H3/t15?,18-/m0/s1
InChIKeyNUHQHIIICBAKBC-PKHIMPSTSA-N
XLogP5.05
TPSA64.55 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.44
LogP ≤ 55.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze ethyl 2-[(2S)-2-(1,1-difluoropropoxymethyl)-4-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]pyrimidine-5-carboxylate with MolForge

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Related Compounds

ethyl 6-[(2S)-2-[methoxy(methyl)carbamoyl]-4-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]pyridine-3-carboxylate
CID 156694681
methyl 4-[2-(1,1-difluoropropoxymethyl)-5-[4-(trifluoromethyl)phenyl]piperidin-1-yl]benzoate
CID 156773944
2-[(2S)-2-(1,1-difluoropropoxymethyl)-4-[4-(trifluoromethyl)phenoxy]sulfanylpyrrolidin-1-yl]-N-[(1R)-1-(5-ethylsulfonyl-2-pyridinyl)-2-hydroxyethyl]pyrimidine-5-carboxamide
CID 166646667
N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-2-[(2S,4R)-2-(1,1,2-trifluoroethoxymethyl)-4-[4-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]pyrimidine-5-carboxamide
CID 166646558
methyl 4-[(2S)-2-(hydroxymethyl)-4-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]benzoate
CID 156694540
ethane;ethyl 2-[[1-[4-(trifluoromethyl)phenyl]cyclopropyl]amino]pyrimidine-5-carboxylate
CID 145295737
2-[(2S)-2-(methoxymethyl)-4-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]-5-nitropyridine
CID 150136701
6-[2-(difluoromethoxymethyl)-4-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]-N-[(4-ethylsulfanylphenyl)methyl]pyridine-3-carboxamide
CID 146298319
ethyl 5-[4-(trifluoromethyl)phenyl]-4,5-dihydro-1,2-oxazole-3-carboxylate
CID 22064077
N-[(4-ethylsulfonylphenyl)methyl]-6-[(2S)-2-(methoxymethyl)-4-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]pyridine-3-carboxamide
CID 146298312
1-(5-ethoxycarbonylpyrimidin-2-yl)azetidine-3-carboxylic acid
CID 176954225
ethyl 2-[3-(trifluoromethyl)phenyl]pyrimidine-5-carboxylate
CID 150465192

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(2S)-2-(1,1-difluoropropoxymethyl)-4-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]pyrimidine-5-carboxylate?
The IUPAC name of ethyl 2-[(2S)-2-(1,1-difluoropropoxymethyl)-4-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]pyrimidine-5-carboxylate (CID 156694659) is ethyl 2-[(2S)-2-(1,1-difluoropropoxymethyl)-4-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]pyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 2-[(2S)-2-(1,1-difluoropropoxymethyl)-4-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]pyrimidine-5-carboxylate?
The canonical SMILES for ethyl 2-[(2S)-2-(1,1-difluoropropoxymethyl)-4-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]pyrimidine-5-carboxylate is CCOC(=O)c1cnc(N2CC(c3ccc(C(F)(F)F)cc3)C[C@H]2COC(F)(F)CC)nc1.
What is the InChIKey of ethyl 2-[(2S)-2-(1,1-difluoropropoxymethyl)-4-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]pyrimidine-5-carboxylate?
The InChIKey is NUHQHIIICBAKBC-PKHIMPSTSA-N. The full InChI is InChI=1S/C22H24F5N3O3/c1-3-21(23,24)33-13-18-9-15(14-5-7-17(8-6-14)22(25,26)27)12-30(18)20-28-10-16(11-29-20)19(31)32-4-2/h5-8,10-11,15,18H,3-4,9,12-13H2,1-2H3/t15?,18-/m0/s1.
What are the key properties of ethyl 2-[(2S)-2-(1,1-difluoropropoxymethyl)-4-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]pyrimidine-5-carboxylate?
ethyl 2-[(2S)-2-(1,1-difluoropropoxymethyl)-4-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]pyrimidine-5-carboxylate has a molecular weight of 473.44 g/mol, XLogP of 5.05, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(2S)-2-(1,1-difluoropropoxymethyl)-4-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]pyrimidine-5-carboxylate is sourced from PubChem (CID 156694659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).