2-chloro-N-[1-[4,4-difluoro-1-[4-(1-methyltriazol-4-yl)sulfonylpiperazin-1-yl]cyclohexyl]ethyl]-4-fluorobenzamide

C22H28ClF3N6O3S — CID 54765033

IUPAC2-chloro-N-[1-[4,4-difluoro-1-[4-(1-methyltriazol-4-yl)sulfonylpiperazin-1-yl]cyclohexyl]ethyl]-4-fluorobenzamide
SMILESCC(NC(=O)c1ccc(F)cc1Cl)C1(N2CCN(S(=O)(=O)c3cn(C)nn3)CC2)CCC(F)(F)CC1
InChIInChI=1S/C22H28ClF3N6O3S/c1-15(27-20(33)17-4-3-16(24)13-18(17)23)21(5-7-22(25,26)8-6-21)31-9-11-32(12-10-31)36(34,35)19-14-30(2)29-28-19/h3-4,13-15H,5-12H2,1-2H3,(H,27,33)
InChIKeyKZMAEPZALJYLFZ-UHFFFAOYSA-N
MW549.02 g/mol
LogP2.68
Rot. Bonds6

About 2-chloro-N-[1-[4,4-difluoro-1-[4-(1-methyltriazol-4-yl)sulfonylpiperazin-1-yl]cyclohexyl]ethyl]-4-fluorobenzamide

2-chloro-N-[1-[4,4-difluoro-1-[4-(1-methyltriazol-4-yl)sulfonylpiperazin-1-yl]cyclohexyl]ethyl]-4-fluorobenzamide (PubChem CID 54765033) has the molecular formula C22H28ClF3N6O3S and a molecular weight of 549.02 g/mol. Its IUPAC name is 2-chloro-N-[1-[4,4-difluoro-1-[4-(1-methyltriazol-4-yl)sulfonylpiperazin-1-yl]cyclohexyl]ethyl]-4-fluorobenzamide.

Molecular Properties

Compound Name2-chloro-N-[1-[4,4-difluoro-1-[4-(1-methyltriazol-4-yl)sulfonylpiperazin-1-yl]cyclohexyl]ethyl]-4-fluorobenzamide
PubChem CID54765033
Molecular FormulaC22H28ClF3N6O3S
Molecular Weight549.02 g/mol
Exact Mass548.16
IUPAC Name2-chloro-N-[1-[4,4-difluoro-1-[4-(1-methyltriazol-4-yl)sulfonylpiperazin-1-yl]cyclohexyl]ethyl]-4-fluorobenzamide
SMILESCC(NC(=O)c1ccc(F)cc1Cl)C1(N2CCN(S(=O)(=O)c3cn(C)nn3)CC2)CCC(F)(F)CC1
InChIInChI=1S/C22H28ClF3N6O3S/c1-15(27-20(33)17-4-3-16(24)13-18(17)23)21(5-7-22(25,26)8-6-21)31-9-11-32(12-10-31)36(34,35)19-14-30(2)29-28-19/h3-4,13-15H,5-12H2,1-2H3,(H,27,33)
InChIKeyKZMAEPZALJYLFZ-UHFFFAOYSA-N
XLogP2.68
TPSA100.43 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500549.02
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[1-[4,4-difluoro-1-[4-(1-methyltriazol-4-yl)sulfonylpiperazin-1-yl]cyclohexyl]ethyl]-4-fluorobenzamide?
The IUPAC name of 2-chloro-N-[1-[4,4-difluoro-1-[4-(1-methyltriazol-4-yl)sulfonylpiperazin-1-yl]cyclohexyl]ethyl]-4-fluorobenzamide (CID 54765033) is 2-chloro-N-[1-[4,4-difluoro-1-[4-(1-methyltriazol-4-yl)sulfonylpiperazin-1-yl]cyclohexyl]ethyl]-4-fluorobenzamide.
What is the SMILES notation for 2-chloro-N-[1-[4,4-difluoro-1-[4-(1-methyltriazol-4-yl)sulfonylpiperazin-1-yl]cyclohexyl]ethyl]-4-fluorobenzamide?
The canonical SMILES for 2-chloro-N-[1-[4,4-difluoro-1-[4-(1-methyltriazol-4-yl)sulfonylpiperazin-1-yl]cyclohexyl]ethyl]-4-fluorobenzamide is CC(NC(=O)c1ccc(F)cc1Cl)C1(N2CCN(S(=O)(=O)c3cn(C)nn3)CC2)CCC(F)(F)CC1.
What is the InChIKey of 2-chloro-N-[1-[4,4-difluoro-1-[4-(1-methyltriazol-4-yl)sulfonylpiperazin-1-yl]cyclohexyl]ethyl]-4-fluorobenzamide?
The InChIKey is KZMAEPZALJYLFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28ClF3N6O3S/c1-15(27-20(33)17-4-3-16(24)13-18(17)23)21(5-7-22(25,26)8-6-21)31-9-11-32(12-10-31)36(34,35)19-14-30(2)29-28-19/h3-4,13-15H,5-12H2,1-2H3,(H,27,33).
What are the key properties of 2-chloro-N-[1-[4,4-difluoro-1-[4-(1-methyltriazol-4-yl)sulfonylpiperazin-1-yl]cyclohexyl]ethyl]-4-fluorobenzamide?
2-chloro-N-[1-[4,4-difluoro-1-[4-(1-methyltriazol-4-yl)sulfonylpiperazin-1-yl]cyclohexyl]ethyl]-4-fluorobenzamide has a molecular weight of 549.02 g/mol, XLogP of 2.68, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[1-[4,4-difluoro-1-[4-(1-methyltriazol-4-yl)sulfonylpiperazin-1-yl]cyclohexyl]ethyl]-4-fluorobenzamide is sourced from PubChem (CID 54765033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).