[1-(3-chlorophenyl)-4-[4-(2-fluoro-4-methylsulfonylphenyl)piperazin-1-yl]cyclohexyl]methanamine;[1-(3-chlorophenyl)-4-(4-pyrazin-2-ylpiperazin-1-yl)cyclohexyl]methanamine;[1-(3-chlorophenyl)-4-(4-pyrimidin-2-ylpiperazin-1-yl)cyclohexyl]methanamine

C66H87Cl3FN13O2S — CID 159874925

IUPAC[1-(3-chlorophenyl)-4-[4-(2-fluoro-4-methylsulfonylphenyl)piperazin-1-yl]cyclohexyl]methanamine;[1-(3-chlorophenyl)-4-(4-pyrazin-2-ylpiperazin-1-yl)cyclohexyl]methanamine;[1-(3-chlorophenyl)-4-(4-pyrimidin-2-ylpiperazin-1-yl)cyclohexyl]methanamine
SMILESCS(=O)(=O)c1ccc(N2CCN(C3CCC(CN)(c4cccc(Cl)c4)CC3)CC2)c(F)c1.NCC1(c2cccc(Cl)c2)CCC(N2CCN(c3cnccn3)CC2)CC1.NCC1(c2cccc(Cl)c2)CCC(N2CCN(c3ncccn3)CC2)CC1
InChIInChI=1S/C24H31ClFN3O2S.2C21H28ClN5/c1-32(30,31)21-5-6-23(22(26)16-21)29-13-11-28(12-14-29)20-7-9-24(17-27,10-8-20)18-3-2-4-19(25)15-18;22-18-4-1-3-17(15-18)21(16-23)7-5-19(6-8-21)26-11-13-27(14-12-26)20-24-9-2-10-25-20;22-18-3-1-2-17(14-18)21(16-23)6-4-19(5-7-21)26-10-12-27(13-11-26)20-15-24-8-9-25-20/h2-6,15-16,20H,7-14,17,27H2,1H3;1-4,9-10,15,19H,5-8,11-14,16,23H2;1-3,8-9,14-15,19H,4-7,10-13,16,23H2
InChIKeyNSTYCYVYBMTNSO-UHFFFAOYSA-N
MW1251.93 g/mol
LogP10.03
Rot. Bonds13

About [1-(3-chlorophenyl)-4-[4-(2-fluoro-4-methylsulfonylphenyl)piperazin-1-yl]cyclohexyl]methanamine;[1-(3-chlorophenyl)-4-(4-pyrazin-2-ylpiperazin-1-yl)cyclohexyl]methanamine;[1-(3-chlorophenyl)-4-(4-pyrimidin-2-ylpiperazin-1-yl)cyclohexyl]methanamine

[1-(3-chlorophenyl)-4-[4-(2-fluoro-4-methylsulfonylphenyl)piperazin-1-yl]cyclohexyl]methanamine;[1-(3-chlorophenyl)-4-(4-pyrazin-2-ylpiperazin-1-yl)cyclohexyl]methanamine;[1-(3-chlorophenyl)-4-(4-pyrimidin-2-ylpiperazin-1-yl)cyclohexyl]methanamine (PubChem CID 159874925) has the molecular formula C66H87Cl3FN13O2S and a molecular weight of 1251.93 g/mol. Its IUPAC name is [1-(3-chlorophenyl)-4-[4-(2-fluoro-4-methylsulfonylphenyl)piperazin-1-yl]cyclohexyl]methanamine;[1-(3-chlorophenyl)-4-(4-pyrazin-2-ylpiperazin-1-yl)cyclohexyl]methanamine;[1-(3-chlorophenyl)-4-(4-pyrimidin-2-ylpiperazin-1-yl)cyclohexyl]methanamine.

Molecular Properties

Compound Name[1-(3-chlorophenyl)-4-[4-(2-fluoro-4-methylsulfonylphenyl)piperazin-1-yl]cyclohexyl]methanamine;[1-(3-chlorophenyl)-4-(4-pyrazin-2-ylpiperazin-1-yl)cyclohexyl]methanamine;[1-(3-chlorophenyl)-4-(4-pyrimidin-2-ylpiperazin-1-yl)cyclohexyl]methanamine
PubChem CID159874925
Molecular FormulaC66H87Cl3FN13O2S
Molecular Weight1251.93 g/mol
Exact Mass1249.59
IUPAC Name[1-(3-chlorophenyl)-4-[4-(2-fluoro-4-methylsulfonylphenyl)piperazin-1-yl]cyclohexyl]methanamine;[1-(3-chlorophenyl)-4-(4-pyrazin-2-ylpiperazin-1-yl)cyclohexyl]methanamine;[1-(3-chlorophenyl)-4-(4-pyrimidin-2-ylpiperazin-1-yl)cyclohexyl]methanamine
SMILESCS(=O)(=O)c1ccc(N2CCN(C3CCC(CN)(c4cccc(Cl)c4)CC3)CC2)c(F)c1.NCC1(c2cccc(Cl)c2)CCC(N2CCN(c3cnccn3)CC2)CC1.NCC1(c2cccc(Cl)c2)CCC(N2CCN(c3ncccn3)CC2)CC1
InChIInChI=1S/C24H31ClFN3O2S.2C21H28ClN5/c1-32(30,31)21-5-6-23(22(26)16-21)29-13-11-28(12-14-29)20-7-9-24(17-27,10-8-20)18-3-2-4-19(25)15-18;22-18-4-1-3-17(15-18)21(16-23)7-5-19(6-8-21)26-11-13-27(14-12-26)20-24-9-2-10-25-20;22-18-3-1-2-17(14-18)21(16-23)6-4-19(5-7-21)26-10-12-27(13-11-26)20-15-24-8-9-25-20/h2-6,15-16,20H,7-14,17,27H2,1H3;1-4,9-10,15,19H,5-8,11-14,16,23H2;1-3,8-9,14-15,19H,4-7,10-13,16,23H2
InChIKeyNSTYCYVYBMTNSO-UHFFFAOYSA-N
XLogP10.03
TPSA183.20 Ų
H-Bond Donors3
H-Bond Acceptors15
Rotatable Bonds13
Heavy Atoms86
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001251.93
LogP ≤ 510.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1015

Analyze [1-(3-chlorophenyl)-4-[4-(2-fluoro-4-methylsulfonylphenyl)piperazin-1-yl]cyclohexyl]methanamine;[1-(3-chlorophenyl)-4-(4-pyrazin-2-ylpiperazin-1-yl)cyclohexyl]methanamine;[1-(3-chlorophenyl)-4-(4-pyrimidin-2-ylpiperazin-1-yl)cyclohexyl]methanamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-N-[(S)-(3-chloro-2-fluorophenyl)-pyridin-2-ylmethyl]-4-methylsulfonyl-2-N-pyrimidin-2-ylbenzene-1,2-diamine
CID 155566570
4-Tert-butyl-2-chloro-6-methylpyrimidine;4-tert-butyl-6-chloro-2-methylpyrimidine;4-tert-butyl-6-chloro-2-piperidin-1-ylpyrimidine;bis(4-tert-butyl-2-methyl-6-phenylpyrimidine);4-tert-butyl-2-methyl-6-piperidin-1-ylpyrimidine;4-tert-butyl-6-methyl-2-piperidin-1-ylpyrimidine;tris(1-tert-butyl-4-phenylbenzene);4-(4-tert-butylphenyl)benzonitrile;5-(4-tert-butylphenyl)pyrimidin-2-amine;1-(4-tert-butylsulfonylphenyl)piperidine;ethane
CID 158505902
Tert-butylbenzene;1-tert-butyl-3-chlorobenzene;1-tert-butyl-4-chlorobenzene;1-tert-butyl-3-fluorobenzene;1-tert-butyl-4-fluorobenzene;1-chloro-2-propan-2-ylbenzene;4,6-dimethyl-2-propan-2-ylpyrimidine;1-fluoro-2-propan-2-ylbenzene;2-methyl-3-propan-2-ylpyrazine;1-methylsulfonyl-3-propan-2-ylbenzene
CID 161255453

Frequently Asked Questions

What is the IUPAC name of [1-(3-chlorophenyl)-4-[4-(2-fluoro-4-methylsulfonylphenyl)piperazin-1-yl]cyclohexyl]methanamine;[1-(3-chlorophenyl)-4-(4-pyrazin-2-ylpiperazin-1-yl)cyclohexyl]methanamine;[1-(3-chlorophenyl)-4-(4-pyrimidin-2-ylpiperazin-1-yl)cyclohexyl]methanamine?
The IUPAC name of [1-(3-chlorophenyl)-4-[4-(2-fluoro-4-methylsulfonylphenyl)piperazin-1-yl]cyclohexyl]methanamine;[1-(3-chlorophenyl)-4-(4-pyrazin-2-ylpiperazin-1-yl)cyclohexyl]methanamine;[1-(3-chlorophenyl)-4-(4-pyrimidin-2-ylpiperazin-1-yl)cyclohexyl]methanamine (CID 159874925) is [1-(3-chlorophenyl)-4-[4-(2-fluoro-4-methylsulfonylphenyl)piperazin-1-yl]cyclohexyl]methanamine;[1-(3-chlorophenyl)-4-(4-pyrazin-2-ylpiperazin-1-yl)cyclohexyl]methanamine;[1-(3-chlorophenyl)-4-(4-pyrimidin-2-ylpiperazin-1-yl)cyclohexyl]methanamine.
What is the SMILES notation for [1-(3-chlorophenyl)-4-[4-(2-fluoro-4-methylsulfonylphenyl)piperazin-1-yl]cyclohexyl]methanamine;[1-(3-chlorophenyl)-4-(4-pyrazin-2-ylpiperazin-1-yl)cyclohexyl]methanamine;[1-(3-chlorophenyl)-4-(4-pyrimidin-2-ylpiperazin-1-yl)cyclohexyl]methanamine?
The canonical SMILES for [1-(3-chlorophenyl)-4-[4-(2-fluoro-4-methylsulfonylphenyl)piperazin-1-yl]cyclohexyl]methanamine;[1-(3-chlorophenyl)-4-(4-pyrazin-2-ylpiperazin-1-yl)cyclohexyl]methanamine;[1-(3-chlorophenyl)-4-(4-pyrimidin-2-ylpiperazin-1-yl)cyclohexyl]methanamine is CS(=O)(=O)c1ccc(N2CCN(C3CCC(CN)(c4cccc(Cl)c4)CC3)CC2)c(F)c1.NCC1(c2cccc(Cl)c2)CCC(N2CCN(c3cnccn3)CC2)CC1.NCC1(c2cccc(Cl)c2)CCC(N2CCN(c3ncccn3)CC2)CC1.
What is the InChIKey of [1-(3-chlorophenyl)-4-[4-(2-fluoro-4-methylsulfonylphenyl)piperazin-1-yl]cyclohexyl]methanamine;[1-(3-chlorophenyl)-4-(4-pyrazin-2-ylpiperazin-1-yl)cyclohexyl]methanamine;[1-(3-chlorophenyl)-4-(4-pyrimidin-2-ylpiperazin-1-yl)cyclohexyl]methanamine?
The InChIKey is NSTYCYVYBMTNSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31ClFN3O2S.2C21H28ClN5/c1-32(30,31)21-5-6-23(22(26)16-21)29-13-11-28(12-14-29)20-7-9-24(17-27,10-8-20)18-3-2-4-19(25)15-18;22-18-4-1-3-17(15-18)21(16-23)7-5-19(6-8-21)26-11-13-27(14-12-26)20-24-9-2-10-25-20;22-18-3-1-2-17(14-18)21(16-23)6-4-19(5-7-21)26-10-12-27(13-11-26)20-15-24-8-9-25-20/h2-6,15-16,20H,7-14,17,27H2,1H3;1-4,9-10,15,19H,5-8,11-14,16,23H2;1-3,8-9,14-15,19H,4-7,10-13,16,23H2.
What are the key properties of [1-(3-chlorophenyl)-4-[4-(2-fluoro-4-methylsulfonylphenyl)piperazin-1-yl]cyclohexyl]methanamine;[1-(3-chlorophenyl)-4-(4-pyrazin-2-ylpiperazin-1-yl)cyclohexyl]methanamine;[1-(3-chlorophenyl)-4-(4-pyrimidin-2-ylpiperazin-1-yl)cyclohexyl]methanamine?
[1-(3-chlorophenyl)-4-[4-(2-fluoro-4-methylsulfonylphenyl)piperazin-1-yl]cyclohexyl]methanamine;[1-(3-chlorophenyl)-4-(4-pyrazin-2-ylpiperazin-1-yl)cyclohexyl]methanamine;[1-(3-chlorophenyl)-4-(4-pyrimidin-2-ylpiperazin-1-yl)cyclohexyl]methanamine has a molecular weight of 1251.93 g/mol, XLogP of 10.03, 13 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(3-chlorophenyl)-4-[4-(2-fluoro-4-methylsulfonylphenyl)piperazin-1-yl]cyclohexyl]methanamine;[1-(3-chlorophenyl)-4-(4-pyrazin-2-ylpiperazin-1-yl)cyclohexyl]methanamine;[1-(3-chlorophenyl)-4-(4-pyrimidin-2-ylpiperazin-1-yl)cyclohexyl]methanamine is sourced from PubChem (CID 159874925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).