1-[2-chloro-4-(trifluoromethyl)phenyl]-3-[4-[4-(1-methyltriazol-4-yl)sulfonylpiperazin-1-yl]oxan-4-yl]propan-1-one

C22H27ClF3N5O4S — CID 58561791

IUPAC1-[2-chloro-4-(trifluoromethyl)phenyl]-3-[4-[4-(1-methyltriazol-4-yl)sulfonylpiperazin-1-yl]oxan-4-yl]propan-1-one
SMILESCn1cc(S(=O)(=O)N2CCN(C3(CCC(=O)c4ccc(C(F)(F)F)cc4Cl)CCOCC3)CC2)nn1
InChIInChI=1S/C22H27ClF3N5O4S/c1-29-15-20(27-28-29)36(33,34)31-10-8-30(9-11-31)21(6-12-35-13-7-21)5-4-19(32)17-3-2-16(14-18(17)23)22(24,25)26/h2-3,14-15H,4-13H2,1H3
InChIKeyUIJGASLUXGSPJR-UHFFFAOYSA-N
MW550.00 g/mol
LogP3.01
Rot. Bonds7

About 1-[2-chloro-4-(trifluoromethyl)phenyl]-3-[4-[4-(1-methyltriazol-4-yl)sulfonylpiperazin-1-yl]oxan-4-yl]propan-1-one

1-[2-chloro-4-(trifluoromethyl)phenyl]-3-[4-[4-(1-methyltriazol-4-yl)sulfonylpiperazin-1-yl]oxan-4-yl]propan-1-one (PubChem CID 58561791) has the molecular formula C22H27ClF3N5O4S and a molecular weight of 550.00 g/mol. Its IUPAC name is 1-[2-chloro-4-(trifluoromethyl)phenyl]-3-[4-[4-(1-methyltriazol-4-yl)sulfonylpiperazin-1-yl]oxan-4-yl]propan-1-one.

Molecular Properties

Compound Name1-[2-chloro-4-(trifluoromethyl)phenyl]-3-[4-[4-(1-methyltriazol-4-yl)sulfonylpiperazin-1-yl]oxan-4-yl]propan-1-one
PubChem CID58561791
Molecular FormulaC22H27ClF3N5O4S
Molecular Weight550.00 g/mol
Exact Mass549.14
IUPAC Name1-[2-chloro-4-(trifluoromethyl)phenyl]-3-[4-[4-(1-methyltriazol-4-yl)sulfonylpiperazin-1-yl]oxan-4-yl]propan-1-one
SMILESCn1cc(S(=O)(=O)N2CCN(C3(CCC(=O)c4ccc(C(F)(F)F)cc4Cl)CCOCC3)CC2)nn1
InChIInChI=1S/C22H27ClF3N5O4S/c1-29-15-20(27-28-29)36(33,34)31-10-8-30(9-11-31)21(6-12-35-13-7-21)5-4-19(32)17-3-2-16(14-18(17)23)22(24,25)26/h2-3,14-15H,4-13H2,1H3
InChIKeyUIJGASLUXGSPJR-UHFFFAOYSA-N
XLogP3.01
TPSA97.63 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500550.00
LogP ≤ 53.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-[2-chloro-4-(trifluoromethyl)phenyl]-3-[4-[4-(1-methyltriazol-4-yl)sulfonylpiperazin-1-yl]oxan-4-yl]propan-1-one?
The IUPAC name of 1-[2-chloro-4-(trifluoromethyl)phenyl]-3-[4-[4-(1-methyltriazol-4-yl)sulfonylpiperazin-1-yl]oxan-4-yl]propan-1-one (CID 58561791) is 1-[2-chloro-4-(trifluoromethyl)phenyl]-3-[4-[4-(1-methyltriazol-4-yl)sulfonylpiperazin-1-yl]oxan-4-yl]propan-1-one.
What is the SMILES notation for 1-[2-chloro-4-(trifluoromethyl)phenyl]-3-[4-[4-(1-methyltriazol-4-yl)sulfonylpiperazin-1-yl]oxan-4-yl]propan-1-one?
The canonical SMILES for 1-[2-chloro-4-(trifluoromethyl)phenyl]-3-[4-[4-(1-methyltriazol-4-yl)sulfonylpiperazin-1-yl]oxan-4-yl]propan-1-one is Cn1cc(S(=O)(=O)N2CCN(C3(CCC(=O)c4ccc(C(F)(F)F)cc4Cl)CCOCC3)CC2)nn1.
What is the InChIKey of 1-[2-chloro-4-(trifluoromethyl)phenyl]-3-[4-[4-(1-methyltriazol-4-yl)sulfonylpiperazin-1-yl]oxan-4-yl]propan-1-one?
The InChIKey is UIJGASLUXGSPJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27ClF3N5O4S/c1-29-15-20(27-28-29)36(33,34)31-10-8-30(9-11-31)21(6-12-35-13-7-21)5-4-19(32)17-3-2-16(14-18(17)23)22(24,25)26/h2-3,14-15H,4-13H2,1H3.
What are the key properties of 1-[2-chloro-4-(trifluoromethyl)phenyl]-3-[4-[4-(1-methyltriazol-4-yl)sulfonylpiperazin-1-yl]oxan-4-yl]propan-1-one?
1-[2-chloro-4-(trifluoromethyl)phenyl]-3-[4-[4-(1-methyltriazol-4-yl)sulfonylpiperazin-1-yl]oxan-4-yl]propan-1-one has a molecular weight of 550.00 g/mol, XLogP of 3.01, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-chloro-4-(trifluoromethyl)phenyl]-3-[4-[4-(1-methyltriazol-4-yl)sulfonylpiperazin-1-yl]oxan-4-yl]propan-1-one is sourced from PubChem (CID 58561791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).