ethane;propan-2-yl 4-[dihydroxy-[4-(trifluoromethoxy)phenyl]-λ4-sulfanyl]-3-methylpiperazine-1-carboxylate;N-[[4-(trifluoromethoxy)phenyl]methyl]formamide

C27H37F6N3O7S — CID 143561259

IUPACethane;propan-2-yl 4-[dihydroxy-[4-(trifluoromethoxy)phenyl]-λ4-sulfanyl]-3-methylpiperazine-1-carboxylate;N-[[4-(trifluoromethoxy)phenyl]methyl]formamide
SMILESCC.CC(C)OC(=O)N1CCN(S(O)(O)c2ccc(OC(F)(F)F)cc2)C(C)C1.O=CNCc1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C16H23F3N2O5S.C9H8F3NO2.C2H6/c1-11(2)25-15(22)20-8-9-21(12(3)10-20)27(23,24)14-6-4-13(5-7-14)26-16(17,18)19;10-9(11,12)15-8-3-1-7(2-4-8)5-13-6-14;1-2/h4-7,11-12,23-24H,8-10H2,1-3H3;1-4,6H,5H2,(H,13,14);1-2H3
InChIKeyRDSLXSUNKJNCTQ-UHFFFAOYSA-N
MW661.66 g/mol
LogP7.02
Rot. Bonds8

About ethane;propan-2-yl 4-[dihydroxy-[4-(trifluoromethoxy)phenyl]-λ4-sulfanyl]-3-methylpiperazine-1-carboxylate;N-[[4-(trifluoromethoxy)phenyl]methyl]formamide

ethane;propan-2-yl 4-[dihydroxy-[4-(trifluoromethoxy)phenyl]-λ4-sulfanyl]-3-methylpiperazine-1-carboxylate;N-[[4-(trifluoromethoxy)phenyl]methyl]formamide (PubChem CID 143561259) has the molecular formula C27H37F6N3O7S and a molecular weight of 661.66 g/mol. Its IUPAC name is ethane;propan-2-yl 4-[dihydroxy-[4-(trifluoromethoxy)phenyl]-λ4-sulfanyl]-3-methylpiperazine-1-carboxylate;N-[[4-(trifluoromethoxy)phenyl]methyl]formamide.

Molecular Properties

Compound Nameethane;propan-2-yl 4-[dihydroxy-[4-(trifluoromethoxy)phenyl]-λ4-sulfanyl]-3-methylpiperazine-1-carboxylate;N-[[4-(trifluoromethoxy)phenyl]methyl]formamide
PubChem CID143561259
Molecular FormulaC27H37F6N3O7S
Molecular Weight661.66 g/mol
Exact Mass661.23
IUPAC Nameethane;propan-2-yl 4-[dihydroxy-[4-(trifluoromethoxy)phenyl]-λ4-sulfanyl]-3-methylpiperazine-1-carboxylate;N-[[4-(trifluoromethoxy)phenyl]methyl]formamide
SMILESCC.CC(C)OC(=O)N1CCN(S(O)(O)c2ccc(OC(F)(F)F)cc2)C(C)C1.O=CNCc1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C16H23F3N2O5S.C9H8F3NO2.C2H6/c1-11(2)25-15(22)20-8-9-21(12(3)10-20)27(23,24)14-6-4-13(5-7-14)26-16(17,18)19;10-9(11,12)15-8-3-1-7(2-4-8)5-13-6-14;1-2/h4-7,11-12,23-24H,8-10H2,1-3H3;1-4,6H,5H2,(H,13,14);1-2H3
InChIKeyRDSLXSUNKJNCTQ-UHFFFAOYSA-N
XLogP7.02
TPSA120.80 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500661.66
LogP ≤ 57.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

1-[4-(4-methoxyphenyl)sulfonyl-3-methylpiperazin-1-yl]ethanone;N-[(4-propan-2-ylphenyl)methyl]formamide
CID 143561775
methyl 2-[[4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazine-1-carbonyl]amino]benzoate;N-[(4-propylphenyl)methyl]formamide
CID 143561743
tert-butyl (3R)-4-(4-cyclopropylphenyl)sulfonyl-3-[[4-(trifluoromethoxy)phenyl]methylcarbamoyl]piperazine-1-carboxylate
CID 59703777
3-(ethylamino)-2-methyl-N-[[4-(trifluoromethoxy)phenyl]methyl]propanamide
CID 62838028
(2S)-3-methyl-2-[[4-(trifluoromethoxy)phenyl]methylamino]butanoic acid
CID 120510495
(2R)-4-acetyl-N-[[4-(3-hydroxypropyl)phenyl]methyl]-1-[4-(trifluoromethoxy)phenyl]sulfonylpiperazine-2-carboxamide
CID 67409755
(3R)-3-N-[(4-propan-2-ylphenyl)methyl]-1-N-pyridin-4-yl-4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazine-1,3-dicarboxamide
CID 67407448
N-[(3,5-dichlorophenyl)methyl]formamide;N-[[4-(trifluoromethoxy)phenyl]methyl]cyclopentanecarboxamide
CID 142837007
formic acid;4-methyl-5-propyl-2-[4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]-1,3-thiazole;N-[(4-propylphenyl)methyl]formamide
CID 143561768
(2R)-4-(2-pyridin-4-ylacetyl)-N-[[4-(trifluoromethoxy)phenyl]methyl]-1-[4-(trifluoromethoxy)phenyl]sulfonylpiperazine-2-carboxamide
CID 87387952
4-O-tert-butyl 1-O-[[4-(trifluoromethoxy)phenyl]methyl] piperazine-1,4-dicarboxylate
CID 69141711
1-[4-(3-methylbutyl)piperazin-1-yl]-2-[4-(trifluoromethoxy)phenyl]ethanone
CID 55746191

Frequently Asked Questions

What is the IUPAC name of ethane;propan-2-yl 4-[dihydroxy-[4-(trifluoromethoxy)phenyl]-λ4-sulfanyl]-3-methylpiperazine-1-carboxylate;N-[[4-(trifluoromethoxy)phenyl]methyl]formamide?
The IUPAC name of ethane;propan-2-yl 4-[dihydroxy-[4-(trifluoromethoxy)phenyl]-λ4-sulfanyl]-3-methylpiperazine-1-carboxylate;N-[[4-(trifluoromethoxy)phenyl]methyl]formamide (CID 143561259) is ethane;propan-2-yl 4-[dihydroxy-[4-(trifluoromethoxy)phenyl]-λ4-sulfanyl]-3-methylpiperazine-1-carboxylate;N-[[4-(trifluoromethoxy)phenyl]methyl]formamide.
What is the SMILES notation for ethane;propan-2-yl 4-[dihydroxy-[4-(trifluoromethoxy)phenyl]-λ4-sulfanyl]-3-methylpiperazine-1-carboxylate;N-[[4-(trifluoromethoxy)phenyl]methyl]formamide?
The canonical SMILES for ethane;propan-2-yl 4-[dihydroxy-[4-(trifluoromethoxy)phenyl]-λ4-sulfanyl]-3-methylpiperazine-1-carboxylate;N-[[4-(trifluoromethoxy)phenyl]methyl]formamide is CC.CC(C)OC(=O)N1CCN(S(O)(O)c2ccc(OC(F)(F)F)cc2)C(C)C1.O=CNCc1ccc(OC(F)(F)F)cc1.
What is the InChIKey of ethane;propan-2-yl 4-[dihydroxy-[4-(trifluoromethoxy)phenyl]-λ4-sulfanyl]-3-methylpiperazine-1-carboxylate;N-[[4-(trifluoromethoxy)phenyl]methyl]formamide?
The InChIKey is RDSLXSUNKJNCTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23F3N2O5S.C9H8F3NO2.C2H6/c1-11(2)25-15(22)20-8-9-21(12(3)10-20)27(23,24)14-6-4-13(5-7-14)26-16(17,18)19;10-9(11,12)15-8-3-1-7(2-4-8)5-13-6-14;1-2/h4-7,11-12,23-24H,8-10H2,1-3H3;1-4,6H,5H2,(H,13,14);1-2H3.
What are the key properties of ethane;propan-2-yl 4-[dihydroxy-[4-(trifluoromethoxy)phenyl]-λ4-sulfanyl]-3-methylpiperazine-1-carboxylate;N-[[4-(trifluoromethoxy)phenyl]methyl]formamide?
ethane;propan-2-yl 4-[dihydroxy-[4-(trifluoromethoxy)phenyl]-λ4-sulfanyl]-3-methylpiperazine-1-carboxylate;N-[[4-(trifluoromethoxy)phenyl]methyl]formamide has a molecular weight of 661.66 g/mol, XLogP of 7.02, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;propan-2-yl 4-[dihydroxy-[4-(trifluoromethoxy)phenyl]-λ4-sulfanyl]-3-methylpiperazine-1-carboxylate;N-[[4-(trifluoromethoxy)phenyl]methyl]formamide is sourced from PubChem (CID 143561259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).