2-[4-[bis(4-chlorophenyl)methyl]-2-[4-(trifluoromethylsulfinyl)piperazine-1-carboximidoyl]anilino]ethanol

C27H27Cl2F3N4O2S — CID 145265372

IUPAC2-[4-[bis(4-chlorophenyl)methyl]-2-[4-(trifluoromethylsulfinyl)piperazine-1-carboximidoyl]anilino]ethanol
SMILES[H]/N=C(/c1cc(C(c2ccc(Cl)cc2)c2ccc(Cl)cc2)ccc1NCCO)N1CCN(S(=O)C(F)(F)F)CC1
InChIInChI=1S/C27H27Cl2F3N4O2S/c28-21-6-1-18(2-7-21)25(19-3-8-22(29)9-4-19)20-5-10-24(34-11-16-37)23(17-20)26(33)35-12-14-36(15-13-35)39(38)27(30,31)32/h1-10,17,25,33-34,37H,11-16H2/b33-26-
InChIKeyCAUYKNLAVRBECS-MKFPQRGTSA-N
MW599.51 g/mol
LogP5.70
Rot. Bonds8

About 2-[4-[bis(4-chlorophenyl)methyl]-2-[4-(trifluoromethylsulfinyl)piperazine-1-carboximidoyl]anilino]ethanol

2-[4-[bis(4-chlorophenyl)methyl]-2-[4-(trifluoromethylsulfinyl)piperazine-1-carboximidoyl]anilino]ethanol (PubChem CID 145265372) has the molecular formula C27H27Cl2F3N4O2S and a molecular weight of 599.51 g/mol. Its IUPAC name is 2-[4-[bis(4-chlorophenyl)methyl]-2-[4-(trifluoromethylsulfinyl)piperazine-1-carboximidoyl]anilino]ethanol.

Molecular Properties

Compound Name2-[4-[bis(4-chlorophenyl)methyl]-2-[4-(trifluoromethylsulfinyl)piperazine-1-carboximidoyl]anilino]ethanol
PubChem CID145265372
Molecular FormulaC27H27Cl2F3N4O2S
Molecular Weight599.51 g/mol
Exact Mass598.12
IUPAC Name2-[4-[bis(4-chlorophenyl)methyl]-2-[4-(trifluoromethylsulfinyl)piperazine-1-carboximidoyl]anilino]ethanol
SMILES[H]/N=C(/c1cc(C(c2ccc(Cl)cc2)c2ccc(Cl)cc2)ccc1NCCO)N1CCN(S(=O)C(F)(F)F)CC1
InChIInChI=1S/C27H27Cl2F3N4O2S/c28-21-6-1-18(2-7-21)25(19-3-8-22(29)9-4-19)20-5-10-24(34-11-16-37)23(17-20)26(33)35-12-14-36(15-13-35)39(38)27(30,31)32/h1-10,17,25,33-34,37H,11-16H2/b33-26-
InChIKeyCAUYKNLAVRBECS-MKFPQRGTSA-N
XLogP5.70
TPSA79.66 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500599.51
LogP ≤ 55.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Related Compounds

6-[bis(4-chlorophenyl)methyl]-4-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]amino]-1H-quinazolin-2-one
CID 118916148
N-[4-[bis(4-chlorophenyl)methyl]-2-(piperazine-1-carboximidoyl)phenyl]acetamide;1,1,1-trifluoro-2-methylpropane
CID 145265375
N-[4-[bis(4-chlorophenyl)methyl]-2-(piperazine-1-carboximidoyl)phenyl]acetamide
CID 145265376

Frequently Asked Questions

What is the IUPAC name of 2-[4-[bis(4-chlorophenyl)methyl]-2-[4-(trifluoromethylsulfinyl)piperazine-1-carboximidoyl]anilino]ethanol?
The IUPAC name of 2-[4-[bis(4-chlorophenyl)methyl]-2-[4-(trifluoromethylsulfinyl)piperazine-1-carboximidoyl]anilino]ethanol (CID 145265372) is 2-[4-[bis(4-chlorophenyl)methyl]-2-[4-(trifluoromethylsulfinyl)piperazine-1-carboximidoyl]anilino]ethanol.
What is the SMILES notation for 2-[4-[bis(4-chlorophenyl)methyl]-2-[4-(trifluoromethylsulfinyl)piperazine-1-carboximidoyl]anilino]ethanol?
The canonical SMILES for 2-[4-[bis(4-chlorophenyl)methyl]-2-[4-(trifluoromethylsulfinyl)piperazine-1-carboximidoyl]anilino]ethanol is [H]/N=C(/c1cc(C(c2ccc(Cl)cc2)c2ccc(Cl)cc2)ccc1NCCO)N1CCN(S(=O)C(F)(F)F)CC1.
What is the InChIKey of 2-[4-[bis(4-chlorophenyl)methyl]-2-[4-(trifluoromethylsulfinyl)piperazine-1-carboximidoyl]anilino]ethanol?
The InChIKey is CAUYKNLAVRBECS-MKFPQRGTSA-N. The full InChI is InChI=1S/C27H27Cl2F3N4O2S/c28-21-6-1-18(2-7-21)25(19-3-8-22(29)9-4-19)20-5-10-24(34-11-16-37)23(17-20)26(33)35-12-14-36(15-13-35)39(38)27(30,31)32/h1-10,17,25,33-34,37H,11-16H2/b33-26-.
What are the key properties of 2-[4-[bis(4-chlorophenyl)methyl]-2-[4-(trifluoromethylsulfinyl)piperazine-1-carboximidoyl]anilino]ethanol?
2-[4-[bis(4-chlorophenyl)methyl]-2-[4-(trifluoromethylsulfinyl)piperazine-1-carboximidoyl]anilino]ethanol has a molecular weight of 599.51 g/mol, XLogP of 5.70, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[bis(4-chlorophenyl)methyl]-2-[4-(trifluoromethylsulfinyl)piperazine-1-carboximidoyl]anilino]ethanol is sourced from PubChem (CID 145265372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).