1,1,1,3,3,3-hexafluoropropan-2-yl 4-[[2-[(3S)-3-(fluoromethyl)pyrrolidin-1-yl]-4-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate

C21H23F10N3O2 — CID 122549668

IUPAC1,1,1,3,3,3-hexafluoropropan-2-yl 4-[[2-[(3S)-3-(fluoromethyl)pyrrolidin-1-yl]-4-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate
SMILESO=C(OC(C(F)(F)F)C(F)(F)F)N1CCN(Cc2ccc(C(F)(F)F)cc2N2CC[C@H](CF)C2)CC1
InChIInChI=1S/C21H23F10N3O2/c22-10-13-3-4-34(11-13)16-9-15(19(23,24)25)2-1-14(16)12-32-5-7-33(8-6-32)18(35)36-17(20(26,27)28)21(29,30)31/h1-2,9,13,17H,3-8,10-12H2/t13-/m1/s1
InChIKeyYMKSJBLDCDRDRR-CYBMUJFWSA-N
MW539.41 g/mol
LogP5.25
Rot. Bonds5

About 1,1,1,3,3,3-hexafluoropropan-2-yl 4-[[2-[(3S)-3-(fluoromethyl)pyrrolidin-1-yl]-4-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate

1,1,1,3,3,3-hexafluoropropan-2-yl 4-[[2-[(3S)-3-(fluoromethyl)pyrrolidin-1-yl]-4-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate (PubChem CID 122549668) has the molecular formula C21H23F10N3O2 and a molecular weight of 539.41 g/mol. Its IUPAC name is 1,1,1,3,3,3-hexafluoropropan-2-yl 4-[[2-[(3S)-3-(fluoromethyl)pyrrolidin-1-yl]-4-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate.

Molecular Properties

Compound Name1,1,1,3,3,3-hexafluoropropan-2-yl 4-[[2-[(3S)-3-(fluoromethyl)pyrrolidin-1-yl]-4-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate
PubChem CID122549668
Molecular FormulaC21H23F10N3O2
Molecular Weight539.41 g/mol
Exact Mass539.16
IUPAC Name1,1,1,3,3,3-hexafluoropropan-2-yl 4-[[2-[(3S)-3-(fluoromethyl)pyrrolidin-1-yl]-4-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate
SMILESO=C(OC(C(F)(F)F)C(F)(F)F)N1CCN(Cc2ccc(C(F)(F)F)cc2N2CC[C@H](CF)C2)CC1
InChIInChI=1S/C21H23F10N3O2/c22-10-13-3-4-34(11-13)16-9-15(19(23,24)25)2-1-14(16)12-32-5-7-33(8-6-32)18(35)36-17(20(26,27)28)21(29,30)31/h1-2,9,13,17H,3-8,10-12H2/t13-/m1/s1
InChIKeyYMKSJBLDCDRDRR-CYBMUJFWSA-N
XLogP5.25
TPSA36.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.41
LogP ≤ 55.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1,1,1,3,3,3-hexafluoropropan-2-yl 4-[[2-[(3S)-3-(fluoromethyl)pyrrolidin-1-yl]-4-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate?
The IUPAC name of 1,1,1,3,3,3-hexafluoropropan-2-yl 4-[[2-[(3S)-3-(fluoromethyl)pyrrolidin-1-yl]-4-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate (CID 122549668) is 1,1,1,3,3,3-hexafluoropropan-2-yl 4-[[2-[(3S)-3-(fluoromethyl)pyrrolidin-1-yl]-4-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate.
What is the SMILES notation for 1,1,1,3,3,3-hexafluoropropan-2-yl 4-[[2-[(3S)-3-(fluoromethyl)pyrrolidin-1-yl]-4-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate?
The canonical SMILES for 1,1,1,3,3,3-hexafluoropropan-2-yl 4-[[2-[(3S)-3-(fluoromethyl)pyrrolidin-1-yl]-4-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate is O=C(OC(C(F)(F)F)C(F)(F)F)N1CCN(Cc2ccc(C(F)(F)F)cc2N2CC[C@H](CF)C2)CC1.
What is the InChIKey of 1,1,1,3,3,3-hexafluoropropan-2-yl 4-[[2-[(3S)-3-(fluoromethyl)pyrrolidin-1-yl]-4-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate?
The InChIKey is YMKSJBLDCDRDRR-CYBMUJFWSA-N. The full InChI is InChI=1S/C21H23F10N3O2/c22-10-13-3-4-34(11-13)16-9-15(19(23,24)25)2-1-14(16)12-32-5-7-33(8-6-32)18(35)36-17(20(26,27)28)21(29,30)31/h1-2,9,13,17H,3-8,10-12H2/t13-/m1/s1.
What are the key properties of 1,1,1,3,3,3-hexafluoropropan-2-yl 4-[[2-[(3S)-3-(fluoromethyl)pyrrolidin-1-yl]-4-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate?
1,1,1,3,3,3-hexafluoropropan-2-yl 4-[[2-[(3S)-3-(fluoromethyl)pyrrolidin-1-yl]-4-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate has a molecular weight of 539.41 g/mol, XLogP of 5.25, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1,3,3,3-hexafluoropropan-2-yl 4-[[2-[(3S)-3-(fluoromethyl)pyrrolidin-1-yl]-4-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate is sourced from PubChem (CID 122549668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).