N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]pyridine-3-carboxamide

C27H29F3N4O5S — CID 46084531

IUPACN-[2-(3,4-dimethoxyphenyl)ethyl]-2-[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]pyridine-3-carboxamide
SMILESCOc1ccc(CCNC(=O)c2cccnc2N2CCN(S(=O)(=O)c3ccc(C(F)(F)F)cc3)CC2)cc1OC
InChIInChI=1S/C27H29F3N4O5S/c1-38-23-10-5-19(18-24(23)39-2)11-13-32-26(35)22-4-3-12-31-25(22)33-14-16-34(17-15-33)40(36,37)21-8-6-20(7-9-21)27(28,29)30/h3-10,12,18H,11,13-17H2,1-2H3,(H,32,35)
InChIKeySTKSCMMTSBTWIR-UHFFFAOYSA-N
MW578.61 g/mol
LogP3.60
Rot. Bonds9

About N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]pyridine-3-carboxamide

N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]pyridine-3-carboxamide (PubChem CID 46084531) has the molecular formula C27H29F3N4O5S and a molecular weight of 578.61 g/mol. Its IUPAC name is N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[2-(3,4-dimethoxyphenyl)ethyl]-2-[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]pyridine-3-carboxamide
PubChem CID46084531
Molecular FormulaC27H29F3N4O5S
Molecular Weight578.61 g/mol
Exact Mass578.18
IUPAC NameN-[2-(3,4-dimethoxyphenyl)ethyl]-2-[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]pyridine-3-carboxamide
SMILESCOc1ccc(CCNC(=O)c2cccnc2N2CCN(S(=O)(=O)c3ccc(C(F)(F)F)cc3)CC2)cc1OC
InChIInChI=1S/C27H29F3N4O5S/c1-38-23-10-5-19(18-24(23)39-2)11-13-32-26(35)22-4-3-12-31-25(22)33-14-16-34(17-15-33)40(36,37)21-8-6-20(7-9-21)27(28,29)30/h3-10,12,18H,11,13-17H2,1-2H3,(H,32,35)
InChIKeySTKSCMMTSBTWIR-UHFFFAOYSA-N
XLogP3.60
TPSA101.07 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500578.61
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]pyridine-3-carboxamide?
The IUPAC name of N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]pyridine-3-carboxamide (CID 46084531) is N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]pyridine-3-carboxamide.
What is the SMILES notation for N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]pyridine-3-carboxamide?
The canonical SMILES for N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]pyridine-3-carboxamide is COc1ccc(CCNC(=O)c2cccnc2N2CCN(S(=O)(=O)c3ccc(C(F)(F)F)cc3)CC2)cc1OC.
What is the InChIKey of N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]pyridine-3-carboxamide?
The InChIKey is STKSCMMTSBTWIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29F3N4O5S/c1-38-23-10-5-19(18-24(23)39-2)11-13-32-26(35)22-4-3-12-31-25(22)33-14-16-34(17-15-33)40(36,37)21-8-6-20(7-9-21)27(28,29)30/h3-10,12,18H,11,13-17H2,1-2H3,(H,32,35).
What are the key properties of N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]pyridine-3-carboxamide?
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]pyridine-3-carboxamide has a molecular weight of 578.61 g/mol, XLogP of 3.60, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]pyridine-3-carboxamide is sourced from PubChem (CID 46084531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).