1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazine;[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-(5-methylsulfonyl-2-morpholin-4-ylphenyl)methanone

C32H35Cl2F6N7O4S — CID 159631187

IUPAC1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazine;[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-(5-methylsulfonyl-2-morpholin-4-ylphenyl)methanone
SMILESCS(=O)(=O)c1ccc(N2CCOCC2)c(C(=O)N2CCN(c3ncc(C(F)(F)F)cc3Cl)CC2)c1.FC(F)(F)c1cnc(N2CCNCC2)c(Cl)c1
InChIInChI=1S/C22H24ClF3N4O4S.C10H11ClF3N3/c1-35(32,33)16-2-3-19(28-8-10-34-11-9-28)17(13-16)21(31)30-6-4-29(5-7-30)20-18(23)12-15(14-27-20)22(24,25)26;11-8-5-7(10(12,13)14)6-16-9(8)17-3-1-15-2-4-17/h2-3,12-14H,4-11H2,1H3;5-6,15H,1-4H2
InChIKeyMPDNHNFHEKDRRB-UHFFFAOYSA-N
MW798.64 g/mol
LogP5.12
Rot. Bonds5

About 1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazine;[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-(5-methylsulfonyl-2-morpholin-4-ylphenyl)methanone

1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazine;[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-(5-methylsulfonyl-2-morpholin-4-ylphenyl)methanone (PubChem CID 159631187) has the molecular formula C32H35Cl2F6N7O4S and a molecular weight of 798.64 g/mol. Its IUPAC name is 1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazine;[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-(5-methylsulfonyl-2-morpholin-4-ylphenyl)methanone.

Molecular Properties

Compound Name1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazine;[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-(5-methylsulfonyl-2-morpholin-4-ylphenyl)methanone
PubChem CID159631187
Molecular FormulaC32H35Cl2F6N7O4S
Molecular Weight798.64 g/mol
Exact Mass797.18
IUPAC Name1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazine;[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-(5-methylsulfonyl-2-morpholin-4-ylphenyl)methanone
SMILESCS(=O)(=O)c1ccc(N2CCOCC2)c(C(=O)N2CCN(c3ncc(C(F)(F)F)cc3Cl)CC2)c1.FC(F)(F)c1cnc(N2CCNCC2)c(Cl)c1
InChIInChI=1S/C22H24ClF3N4O4S.C10H11ClF3N3/c1-35(32,33)16-2-3-19(28-8-10-34-11-9-28)17(13-16)21(31)30-6-4-29(5-7-30)20-18(23)12-15(14-27-20)22(24,25)26;11-8-5-7(10(12,13)14)6-16-9(8)17-3-1-15-2-4-17/h2-3,12-14H,4-11H2,1H3;5-6,15H,1-4H2
InChIKeyMPDNHNFHEKDRRB-UHFFFAOYSA-N
XLogP5.12
TPSA111.21 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500798.64
LogP ≤ 55.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze 1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazine;[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-(5-methylsulfonyl-2-morpholin-4-ylphenyl)methanone with MolForge

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Related Compounds

(5-Methylsulfonyl-2-morpholin-4-ylphenyl)-[4-[4-(trifluoromethyl)pyridin-2-yl]piperazin-1-yl]methanone
CID 11179518
(5-Methylsulfonyl-2-morpholin-4-ylphenyl)-[4-[2-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]methanone
CID 11340983
[4-[3-Chloro-5-(trifluoromethyl)pyridin-2-yl]piperazin-1-yl]-(5-methylsulfonyl-2-morpholin-4-ylphenyl)methanone
CID 11376040
(5-Methanesulfonyl-2-morpholin-4-yl-phenyl)-[4-(5-trifluoromethyl-pyridin-2-yl)-piperazin-1-yl]-methanone
CID 11431971
[4-[3-Fluoro-5-(trifluoromethyl)pyridin-2-yl]piperazin-1-yl]-(5-methylsulfonyl-2-morpholin-4-ylphenyl)methanone
CID 11443733
N-[2-[(5-chloropyridin-2-yl)carbamoyl]-4-methylsulfonylphenyl]piperazine-1-carboxamide;2,2,2-trifluoroacetic acid
CID 21906575
N-[2-[(5-chloropyridin-2-yl)carbamoyl]-4-methylsulfonylphenyl]piperidine-4-carboxamide;2,2,2-trifluoroacetic acid
CID 21906612
[4-[3-Chloro-5-(trifluoromethyl)pyridin-2-yl]piperazin-1-yl]-(5-methylsulfonyl-2-piperidin-1-ylphenyl)methanone
CID 59706420
[4-[6-Chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-(2-morpholin-4-yl-5-nitrophenyl)methanone;(5-methylsulfonyl-2-morpholin-4-ylphenyl)-[4-[2-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]methanone;(5-methylsulfonyl-2-morpholin-4-ylphenyl)-[4-[6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]methanone
CID 87835834
[(5-Chloro-2-pyridinyl)-[5-methylsulfonyl-2-(piperazine-1-carbonylamino)benzoyl]amino] 2,2,2-trifluoroacetate
CID 139928649
(5-Ethylsulfonyl-2-morpholin-4-ylphenyl)-[4-[3-fluoro-5-(trifluoromethyl)pyridin-2-yl]piperazin-1-yl]methanone
CID 143013236
[4-[3-Cyclopropyl-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-(5-methylsulfonyl-2-morpholin-4-ylphenyl)methanone
CID 143013277

Frequently Asked Questions

What is the IUPAC name of 1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazine;[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-(5-methylsulfonyl-2-morpholin-4-ylphenyl)methanone?
The IUPAC name of 1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazine;[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-(5-methylsulfonyl-2-morpholin-4-ylphenyl)methanone (CID 159631187) is 1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazine;[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-(5-methylsulfonyl-2-morpholin-4-ylphenyl)methanone.
What is the SMILES notation for 1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazine;[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-(5-methylsulfonyl-2-morpholin-4-ylphenyl)methanone?
The canonical SMILES for 1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazine;[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-(5-methylsulfonyl-2-morpholin-4-ylphenyl)methanone is CS(=O)(=O)c1ccc(N2CCOCC2)c(C(=O)N2CCN(c3ncc(C(F)(F)F)cc3Cl)CC2)c1.FC(F)(F)c1cnc(N2CCNCC2)c(Cl)c1.
What is the InChIKey of 1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazine;[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-(5-methylsulfonyl-2-morpholin-4-ylphenyl)methanone?
The InChIKey is MPDNHNFHEKDRRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24ClF3N4O4S.C10H11ClF3N3/c1-35(32,33)16-2-3-19(28-8-10-34-11-9-28)17(13-16)21(31)30-6-4-29(5-7-30)20-18(23)12-15(14-27-20)22(24,25)26;11-8-5-7(10(12,13)14)6-16-9(8)17-3-1-15-2-4-17/h2-3,12-14H,4-11H2,1H3;5-6,15H,1-4H2.
What are the key properties of 1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazine;[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-(5-methylsulfonyl-2-morpholin-4-ylphenyl)methanone?
1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazine;[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-(5-methylsulfonyl-2-morpholin-4-ylphenyl)methanone has a molecular weight of 798.64 g/mol, XLogP of 5.12, 5 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazine;[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-(5-methylsulfonyl-2-morpholin-4-ylphenyl)methanone is sourced from PubChem (CID 159631187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).