[3,5-bis(trifluoromethyl)phenyl]methyl 4-[2-[(R)-2H-benzotriazol-5-ylsulfinyl]ethyl]piperazine-1-carboxylate

C22H21F6N5O3S — CID 88860695

IUPAC[3,5-bis(trifluoromethyl)phenyl]methyl 4-[2-[(R)-2H-benzotriazol-5-ylsulfinyl]ethyl]piperazine-1-carboxylate
SMILESO=C(OCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)N1CCN(CC[S@@](=O)c2ccc3n[nH]nc3c2)CC1
InChIInChI=1S/C22H21F6N5O3S/c23-21(24,25)15-9-14(10-16(11-15)22(26,27)28)13-36-20(34)33-5-3-32(4-6-33)7-8-37(35)17-1-2-18-19(12-17)30-31-29-18/h1-2,9-12H,3-8,13H2,(H,29,30,31)/t37-/m1/s1
InChIKeyHZPUHEQGTLCXEZ-DIPNUNPCSA-N
MW549.50 g/mol
LogP4.06
Rot. Bonds6

About [3,5-bis(trifluoromethyl)phenyl]methyl 4-[2-[(R)-2H-benzotriazol-5-ylsulfinyl]ethyl]piperazine-1-carboxylate

[3,5-bis(trifluoromethyl)phenyl]methyl 4-[2-[(R)-2H-benzotriazol-5-ylsulfinyl]ethyl]piperazine-1-carboxylate (PubChem CID 88860695) has the molecular formula C22H21F6N5O3S and a molecular weight of 549.50 g/mol. Its IUPAC name is [3,5-bis(trifluoromethyl)phenyl]methyl 4-[2-[(R)-2H-benzotriazol-5-ylsulfinyl]ethyl]piperazine-1-carboxylate.

Molecular Properties

Compound Name[3,5-bis(trifluoromethyl)phenyl]methyl 4-[2-[(R)-2H-benzotriazol-5-ylsulfinyl]ethyl]piperazine-1-carboxylate
PubChem CID88860695
Molecular FormulaC22H21F6N5O3S
Molecular Weight549.50 g/mol
Exact Mass549.13
IUPAC Name[3,5-bis(trifluoromethyl)phenyl]methyl 4-[2-[(R)-2H-benzotriazol-5-ylsulfinyl]ethyl]piperazine-1-carboxylate
SMILESO=C(OCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)N1CCN(CC[S@@](=O)c2ccc3n[nH]nc3c2)CC1
InChIInChI=1S/C22H21F6N5O3S/c23-21(24,25)15-9-14(10-16(11-15)22(26,27)28)13-36-20(34)33-5-3-32(4-6-33)7-8-37(35)17-1-2-18-19(12-17)30-31-29-18/h1-2,9-12H,3-8,13H2,(H,29,30,31)/t37-/m1/s1
InChIKeyHZPUHEQGTLCXEZ-DIPNUNPCSA-N
XLogP4.06
TPSA91.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500549.50
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [3,5-bis(trifluoromethyl)phenyl]methyl 4-[2-[(R)-2H-benzotriazol-5-ylsulfinyl]ethyl]piperazine-1-carboxylate?
The IUPAC name of [3,5-bis(trifluoromethyl)phenyl]methyl 4-[2-[(R)-2H-benzotriazol-5-ylsulfinyl]ethyl]piperazine-1-carboxylate (CID 88860695) is [3,5-bis(trifluoromethyl)phenyl]methyl 4-[2-[(R)-2H-benzotriazol-5-ylsulfinyl]ethyl]piperazine-1-carboxylate.
What is the SMILES notation for [3,5-bis(trifluoromethyl)phenyl]methyl 4-[2-[(R)-2H-benzotriazol-5-ylsulfinyl]ethyl]piperazine-1-carboxylate?
The canonical SMILES for [3,5-bis(trifluoromethyl)phenyl]methyl 4-[2-[(R)-2H-benzotriazol-5-ylsulfinyl]ethyl]piperazine-1-carboxylate is O=C(OCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)N1CCN(CC[S@@](=O)c2ccc3n[nH]nc3c2)CC1.
What is the InChIKey of [3,5-bis(trifluoromethyl)phenyl]methyl 4-[2-[(R)-2H-benzotriazol-5-ylsulfinyl]ethyl]piperazine-1-carboxylate?
The InChIKey is HZPUHEQGTLCXEZ-DIPNUNPCSA-N. The full InChI is InChI=1S/C22H21F6N5O3S/c23-21(24,25)15-9-14(10-16(11-15)22(26,27)28)13-36-20(34)33-5-3-32(4-6-33)7-8-37(35)17-1-2-18-19(12-17)30-31-29-18/h1-2,9-12H,3-8,13H2,(H,29,30,31)/t37-/m1/s1.
What are the key properties of [3,5-bis(trifluoromethyl)phenyl]methyl 4-[2-[(R)-2H-benzotriazol-5-ylsulfinyl]ethyl]piperazine-1-carboxylate?
[3,5-bis(trifluoromethyl)phenyl]methyl 4-[2-[(R)-2H-benzotriazol-5-ylsulfinyl]ethyl]piperazine-1-carboxylate has a molecular weight of 549.50 g/mol, XLogP of 4.06, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3,5-bis(trifluoromethyl)phenyl]methyl 4-[2-[(R)-2H-benzotriazol-5-ylsulfinyl]ethyl]piperazine-1-carboxylate is sourced from PubChem (CID 88860695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).