3-[5-phenyl-2-(trifluoromethyl)-6-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]pyrimidin-4-yl]benzenesulfonamide

C27H22F6N6O2S — CID 25004369

IUPAC3-[5-phenyl-2-(trifluoromethyl)-6-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]pyrimidin-4-yl]benzenesulfonamide
SMILESNS(=O)(=O)c1cccc(-c2nc(C(F)(F)F)nc(N3CCN(c4ccc(C(F)(F)F)cn4)CC3)c2-c2ccccc2)c1
InChIInChI=1S/C27H22F6N6O2S/c28-26(29,30)19-9-10-21(35-16-19)38-11-13-39(14-12-38)24-22(17-5-2-1-3-6-17)23(36-25(37-24)27(31,32)33)18-7-4-8-20(15-18)42(34,40)41/h1-10,15-16H,11-14H2,(H2,34,40,41)
InChIKeyNDDCCNQECOKDCC-UHFFFAOYSA-N
MW608.57 g/mol
LogP5.22
Rot. Bonds5

About 3-[5-phenyl-2-(trifluoromethyl)-6-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]pyrimidin-4-yl]benzenesulfonamide

3-[5-phenyl-2-(trifluoromethyl)-6-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]pyrimidin-4-yl]benzenesulfonamide (PubChem CID 25004369) has the molecular formula C27H22F6N6O2S and a molecular weight of 608.57 g/mol. Its IUPAC name is 3-[5-phenyl-2-(trifluoromethyl)-6-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]pyrimidin-4-yl]benzenesulfonamide.

Molecular Properties

Compound Name3-[5-phenyl-2-(trifluoromethyl)-6-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]pyrimidin-4-yl]benzenesulfonamide
PubChem CID25004369
Molecular FormulaC27H22F6N6O2S
Molecular Weight608.57 g/mol
Exact Mass608.14
IUPAC Name3-[5-phenyl-2-(trifluoromethyl)-6-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]pyrimidin-4-yl]benzenesulfonamide
SMILESNS(=O)(=O)c1cccc(-c2nc(C(F)(F)F)nc(N3CCN(c4ccc(C(F)(F)F)cn4)CC3)c2-c2ccccc2)c1
InChIInChI=1S/C27H22F6N6O2S/c28-26(29,30)19-9-10-21(35-16-19)38-11-13-39(14-12-38)24-22(17-5-2-1-3-6-17)23(36-25(37-24)27(31,32)33)18-7-4-8-20(15-18)42(34,40)41/h1-10,15-16H,11-14H2,(H2,34,40,41)
InChIKeyNDDCCNQECOKDCC-UHFFFAOYSA-N
XLogP5.22
TPSA105.31 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500608.57
LogP ≤ 55.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[5-phenyl-2-(trifluoromethyl)-6-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]pyrimidin-4-yl]benzenesulfonamide?
The IUPAC name of 3-[5-phenyl-2-(trifluoromethyl)-6-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]pyrimidin-4-yl]benzenesulfonamide (CID 25004369) is 3-[5-phenyl-2-(trifluoromethyl)-6-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]pyrimidin-4-yl]benzenesulfonamide.
What is the SMILES notation for 3-[5-phenyl-2-(trifluoromethyl)-6-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]pyrimidin-4-yl]benzenesulfonamide?
The canonical SMILES for 3-[5-phenyl-2-(trifluoromethyl)-6-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]pyrimidin-4-yl]benzenesulfonamide is NS(=O)(=O)c1cccc(-c2nc(C(F)(F)F)nc(N3CCN(c4ccc(C(F)(F)F)cn4)CC3)c2-c2ccccc2)c1.
What is the InChIKey of 3-[5-phenyl-2-(trifluoromethyl)-6-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]pyrimidin-4-yl]benzenesulfonamide?
The InChIKey is NDDCCNQECOKDCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22F6N6O2S/c28-26(29,30)19-9-10-21(35-16-19)38-11-13-39(14-12-38)24-22(17-5-2-1-3-6-17)23(36-25(37-24)27(31,32)33)18-7-4-8-20(15-18)42(34,40)41/h1-10,15-16H,11-14H2,(H2,34,40,41).
What are the key properties of 3-[5-phenyl-2-(trifluoromethyl)-6-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]pyrimidin-4-yl]benzenesulfonamide?
3-[5-phenyl-2-(trifluoromethyl)-6-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]pyrimidin-4-yl]benzenesulfonamide has a molecular weight of 608.57 g/mol, XLogP of 5.22, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-phenyl-2-(trifluoromethyl)-6-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]pyrimidin-4-yl]benzenesulfonamide is sourced from PubChem (CID 25004369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).