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

C21H24F9N3O3 — CID 71657077

IUPAC1,1,1,3,3,3-hexafluoropropan-2-yl (2S)-2-methyl-4-[[4-morpholin-4-yl-2-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate
SMILESC[C@H]1CN(Cc2ccc(N3CCOCC3)cc2C(F)(F)F)CCN1C(=O)OC(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C21H24F9N3O3/c1-13-11-31(4-5-33(13)18(34)36-17(20(25,26)27)21(28,29)30)12-14-2-3-15(10-16(14)19(22,23)24)32-6-8-35-9-7-32/h2-3,10,13,17H,4-9,11-12H2,1H3/t13-/m0/s1
InChIKeyXPYNPNBKCDLNEB-ZDUSSCGKSA-N
MW537.42 g/mol
LogP4.68
Rot. Bonds4

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

1,1,1,3,3,3-hexafluoropropan-2-yl (2S)-2-methyl-4-[[4-morpholin-4-yl-2-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate (PubChem CID 71657077) has the molecular formula C21H24F9N3O3 and a molecular weight of 537.42 g/mol. Its IUPAC name is 1,1,1,3,3,3-hexafluoropropan-2-yl (2S)-2-methyl-4-[[4-morpholin-4-yl-2-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate.

Molecular Properties

Compound Name1,1,1,3,3,3-hexafluoropropan-2-yl (2S)-2-methyl-4-[[4-morpholin-4-yl-2-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate
PubChem CID71657077
Molecular FormulaC21H24F9N3O3
Molecular Weight537.42 g/mol
Exact Mass537.17
IUPAC Name1,1,1,3,3,3-hexafluoropropan-2-yl (2S)-2-methyl-4-[[4-morpholin-4-yl-2-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate
SMILESC[C@H]1CN(Cc2ccc(N3CCOCC3)cc2C(F)(F)F)CCN1C(=O)OC(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C21H24F9N3O3/c1-13-11-31(4-5-33(13)18(34)36-17(20(25,26)27)21(28,29)30)12-14-2-3-15(10-16(14)19(22,23)24)32-6-8-35-9-7-32/h2-3,10,13,17H,4-9,11-12H2,1H3/t13-/m0/s1
InChIKeyXPYNPNBKCDLNEB-ZDUSSCGKSA-N
XLogP4.68
TPSA45.25 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500537.42
LogP ≤ 54.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,1,1,3,3,3-hexafluoropropan-2-yl (2S)-2-methyl-4-[[4-morpholin-4-yl-2-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate?
The IUPAC name of 1,1,1,3,3,3-hexafluoropropan-2-yl (2S)-2-methyl-4-[[4-morpholin-4-yl-2-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate (CID 71657077) is 1,1,1,3,3,3-hexafluoropropan-2-yl (2S)-2-methyl-4-[[4-morpholin-4-yl-2-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate.
What is the SMILES notation for 1,1,1,3,3,3-hexafluoropropan-2-yl (2S)-2-methyl-4-[[4-morpholin-4-yl-2-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate?
The canonical SMILES for 1,1,1,3,3,3-hexafluoropropan-2-yl (2S)-2-methyl-4-[[4-morpholin-4-yl-2-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate is C[C@H]1CN(Cc2ccc(N3CCOCC3)cc2C(F)(F)F)CCN1C(=O)OC(C(F)(F)F)C(F)(F)F.
What is the InChIKey of 1,1,1,3,3,3-hexafluoropropan-2-yl (2S)-2-methyl-4-[[4-morpholin-4-yl-2-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate?
The InChIKey is XPYNPNBKCDLNEB-ZDUSSCGKSA-N. The full InChI is InChI=1S/C21H24F9N3O3/c1-13-11-31(4-5-33(13)18(34)36-17(20(25,26)27)21(28,29)30)12-14-2-3-15(10-16(14)19(22,23)24)32-6-8-35-9-7-32/h2-3,10,13,17H,4-9,11-12H2,1H3/t13-/m0/s1.
What are the key properties of 1,1,1,3,3,3-hexafluoropropan-2-yl (2S)-2-methyl-4-[[4-morpholin-4-yl-2-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate?
1,1,1,3,3,3-hexafluoropropan-2-yl (2S)-2-methyl-4-[[4-morpholin-4-yl-2-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate has a molecular weight of 537.42 g/mol, XLogP of 4.68, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1,3,3,3-hexafluoropropan-2-yl (2S)-2-methyl-4-[[4-morpholin-4-yl-2-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate is sourced from PubChem (CID 71657077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).