4-[[2,5-bis(trifluoromethyl)phenyl]sulfanylamino]-N-(2-pyridin-3-ylethyl)piperidine-1-carboxamide

C21H22F6N4OS — CID 123390739

IUPAC4-[[2,5-bis(trifluoromethyl)phenyl]sulfanylamino]-N-(2-pyridin-3-ylethyl)piperidine-1-carboxamide
SMILESO=C(NCCc1cccnc1)N1CCC(NSc2cc(C(F)(F)F)ccc2C(F)(F)F)CC1
InChIInChI=1S/C21H22F6N4OS/c22-20(23,24)15-3-4-17(21(25,26)27)18(12-15)33-30-16-6-10-31(11-7-16)19(32)29-9-5-14-2-1-8-28-13-14/h1-4,8,12-13,16,30H,5-7,9-11H2,(H,29,32)
InChIKeyZKXKLHYWTGJWCY-UHFFFAOYSA-N
MW492.49 g/mol
LogP5.13
Rot. Bonds6

About 4-[[2,5-bis(trifluoromethyl)phenyl]sulfanylamino]-N-(2-pyridin-3-ylethyl)piperidine-1-carboxamide

4-[[2,5-bis(trifluoromethyl)phenyl]sulfanylamino]-N-(2-pyridin-3-ylethyl)piperidine-1-carboxamide (PubChem CID 123390739) has the molecular formula C21H22F6N4OS and a molecular weight of 492.49 g/mol. Its IUPAC name is 4-[[2,5-bis(trifluoromethyl)phenyl]sulfanylamino]-N-(2-pyridin-3-ylethyl)piperidine-1-carboxamide.

Molecular Properties

Compound Name4-[[2,5-bis(trifluoromethyl)phenyl]sulfanylamino]-N-(2-pyridin-3-ylethyl)piperidine-1-carboxamide
PubChem CID123390739
Molecular FormulaC21H22F6N4OS
Molecular Weight492.49 g/mol
Exact Mass492.14
IUPAC Name4-[[2,5-bis(trifluoromethyl)phenyl]sulfanylamino]-N-(2-pyridin-3-ylethyl)piperidine-1-carboxamide
SMILESO=C(NCCc1cccnc1)N1CCC(NSc2cc(C(F)(F)F)ccc2C(F)(F)F)CC1
InChIInChI=1S/C21H22F6N4OS/c22-20(23,24)15-3-4-17(21(25,26)27)18(12-15)33-30-16-6-10-31(11-7-16)19(32)29-9-5-14-2-1-8-28-13-14/h1-4,8,12-13,16,30H,5-7,9-11H2,(H,29,32)
InChIKeyZKXKLHYWTGJWCY-UHFFFAOYSA-N
XLogP5.13
TPSA57.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.49
LogP ≤ 55.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[[2,5-bis(trifluoromethyl)phenyl]sulfanylamino]-N-(2-pyridin-3-ylethyl)piperidine-1-carboxamide?
The IUPAC name of 4-[[2,5-bis(trifluoromethyl)phenyl]sulfanylamino]-N-(2-pyridin-3-ylethyl)piperidine-1-carboxamide (CID 123390739) is 4-[[2,5-bis(trifluoromethyl)phenyl]sulfanylamino]-N-(2-pyridin-3-ylethyl)piperidine-1-carboxamide.
What is the SMILES notation for 4-[[2,5-bis(trifluoromethyl)phenyl]sulfanylamino]-N-(2-pyridin-3-ylethyl)piperidine-1-carboxamide?
The canonical SMILES for 4-[[2,5-bis(trifluoromethyl)phenyl]sulfanylamino]-N-(2-pyridin-3-ylethyl)piperidine-1-carboxamide is O=C(NCCc1cccnc1)N1CCC(NSc2cc(C(F)(F)F)ccc2C(F)(F)F)CC1.
What is the InChIKey of 4-[[2,5-bis(trifluoromethyl)phenyl]sulfanylamino]-N-(2-pyridin-3-ylethyl)piperidine-1-carboxamide?
The InChIKey is ZKXKLHYWTGJWCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22F6N4OS/c22-20(23,24)15-3-4-17(21(25,26)27)18(12-15)33-30-16-6-10-31(11-7-16)19(32)29-9-5-14-2-1-8-28-13-14/h1-4,8,12-13,16,30H,5-7,9-11H2,(H,29,32).
What are the key properties of 4-[[2,5-bis(trifluoromethyl)phenyl]sulfanylamino]-N-(2-pyridin-3-ylethyl)piperidine-1-carboxamide?
4-[[2,5-bis(trifluoromethyl)phenyl]sulfanylamino]-N-(2-pyridin-3-ylethyl)piperidine-1-carboxamide has a molecular weight of 492.49 g/mol, XLogP of 5.13, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2,5-bis(trifluoromethyl)phenyl]sulfanylamino]-N-(2-pyridin-3-ylethyl)piperidine-1-carboxamide is sourced from PubChem (CID 123390739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).