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

C22H24F5N3O3 — CID 156694659

Data last refreshed: (MolForge compound catalog, from PubChem)

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

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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).

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