1-[2-bromo-4-(trifluoromethyl)phenyl]sulfonyl-N-cycloheptylpiperidine-4-carboxamide

C20H26BrF3N2O3S — CID 57391545

IUPAC1-[2-bromo-4-(trifluoromethyl)phenyl]sulfonyl-N-cycloheptylpiperidine-4-carboxamide
SMILESO=C(NC1CCCCCC1)C1CCN(S(=O)(=O)c2ccc(C(F)(F)F)cc2Br)CC1
InChIInChI=1S/C20H26BrF3N2O3S/c21-17-13-15(20(22,23)24)7-8-18(17)30(28,29)26-11-9-14(10-12-26)19(27)25-16-5-3-1-2-4-6-16/h7-8,13-14,16H,1-6,9-12H2,(H,25,27)
InChIKeyZTCCASYNHFMINC-UHFFFAOYSA-N
MW511.40 g/mol
LogP4.71
Rot. Bonds4

About 1-[2-bromo-4-(trifluoromethyl)phenyl]sulfonyl-N-cycloheptylpiperidine-4-carboxamide

1-[2-bromo-4-(trifluoromethyl)phenyl]sulfonyl-N-cycloheptylpiperidine-4-carboxamide (PubChem CID 57391545) has the molecular formula C20H26BrF3N2O3S and a molecular weight of 511.40 g/mol. Its IUPAC name is 1-[2-bromo-4-(trifluoromethyl)phenyl]sulfonyl-N-cycloheptylpiperidine-4-carboxamide.

Molecular Properties

Compound Name1-[2-bromo-4-(trifluoromethyl)phenyl]sulfonyl-N-cycloheptylpiperidine-4-carboxamide
PubChem CID57391545
Molecular FormulaC20H26BrF3N2O3S
Molecular Weight511.40 g/mol
Exact Mass510.08
IUPAC Name1-[2-bromo-4-(trifluoromethyl)phenyl]sulfonyl-N-cycloheptylpiperidine-4-carboxamide
SMILESO=C(NC1CCCCCC1)C1CCN(S(=O)(=O)c2ccc(C(F)(F)F)cc2Br)CC1
InChIInChI=1S/C20H26BrF3N2O3S/c21-17-13-15(20(22,23)24)7-8-18(17)30(28,29)26-11-9-14(10-12-26)19(27)25-16-5-3-1-2-4-6-16/h7-8,13-14,16H,1-6,9-12H2,(H,25,27)
InChIKeyZTCCASYNHFMINC-UHFFFAOYSA-N
XLogP4.71
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.40
LogP ≤ 54.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[2-bromo-4-(trifluoromethyl)phenyl]sulfonyl-N-cycloheptylpiperidine-4-carboxamide?
The IUPAC name of 1-[2-bromo-4-(trifluoromethyl)phenyl]sulfonyl-N-cycloheptylpiperidine-4-carboxamide (CID 57391545) is 1-[2-bromo-4-(trifluoromethyl)phenyl]sulfonyl-N-cycloheptylpiperidine-4-carboxamide.
What is the SMILES notation for 1-[2-bromo-4-(trifluoromethyl)phenyl]sulfonyl-N-cycloheptylpiperidine-4-carboxamide?
The canonical SMILES for 1-[2-bromo-4-(trifluoromethyl)phenyl]sulfonyl-N-cycloheptylpiperidine-4-carboxamide is O=C(NC1CCCCCC1)C1CCN(S(=O)(=O)c2ccc(C(F)(F)F)cc2Br)CC1.
What is the InChIKey of 1-[2-bromo-4-(trifluoromethyl)phenyl]sulfonyl-N-cycloheptylpiperidine-4-carboxamide?
The InChIKey is ZTCCASYNHFMINC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26BrF3N2O3S/c21-17-13-15(20(22,23)24)7-8-18(17)30(28,29)26-11-9-14(10-12-26)19(27)25-16-5-3-1-2-4-6-16/h7-8,13-14,16H,1-6,9-12H2,(H,25,27).
What are the key properties of 1-[2-bromo-4-(trifluoromethyl)phenyl]sulfonyl-N-cycloheptylpiperidine-4-carboxamide?
1-[2-bromo-4-(trifluoromethyl)phenyl]sulfonyl-N-cycloheptylpiperidine-4-carboxamide has a molecular weight of 511.40 g/mol, XLogP of 4.71, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-bromo-4-(trifluoromethyl)phenyl]sulfonyl-N-cycloheptylpiperidine-4-carboxamide is sourced from PubChem (CID 57391545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).