N-[3-[(E)-2-[2-(4-piperidin-4-ylsulfonylanilino)pyrimidin-5-yl]ethenyl]phenyl]-3-(trifluoromethyl)benzamide

C31H28F3N5O3S — CID 16662965

IUPACN-[3-[(E)-2-[2-(4-piperidin-4-ylsulfonylanilino)pyrimidin-5-yl]ethenyl]phenyl]-3-(trifluoromethyl)benzamide
SMILESO=C(Nc1cccc(/C=C/c2cnc(Nc3ccc(S(=O)(=O)C4CCNCC4)cc3)nc2)c1)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C31H28F3N5O3S/c32-31(33,34)24-5-2-4-23(18-24)29(40)38-26-6-1-3-21(17-26)7-8-22-19-36-30(37-20-22)39-25-9-11-27(12-10-25)43(41,42)28-13-15-35-16-14-28/h1-12,17-20,28,35H,13-16H2,(H,38,40)(H,36,37,39)/b8-7+
InChIKeyJJNRAVSIPUFCDB-BQYQJAHWSA-N
MW607.66 g/mol
LogP6.19
Rot. Bonds8

About N-[3-[(E)-2-[2-(4-piperidin-4-ylsulfonylanilino)pyrimidin-5-yl]ethenyl]phenyl]-3-(trifluoromethyl)benzamide

N-[3-[(E)-2-[2-(4-piperidin-4-ylsulfonylanilino)pyrimidin-5-yl]ethenyl]phenyl]-3-(trifluoromethyl)benzamide (PubChem CID 16662965) has the molecular formula C31H28F3N5O3S and a molecular weight of 607.66 g/mol. Its IUPAC name is N-[3-[(E)-2-[2-(4-piperidin-4-ylsulfonylanilino)pyrimidin-5-yl]ethenyl]phenyl]-3-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[3-[(E)-2-[2-(4-piperidin-4-ylsulfonylanilino)pyrimidin-5-yl]ethenyl]phenyl]-3-(trifluoromethyl)benzamide
PubChem CID16662965
Molecular FormulaC31H28F3N5O3S
Molecular Weight607.66 g/mol
Exact Mass607.19
IUPAC NameN-[3-[(E)-2-[2-(4-piperidin-4-ylsulfonylanilino)pyrimidin-5-yl]ethenyl]phenyl]-3-(trifluoromethyl)benzamide
SMILESO=C(Nc1cccc(/C=C/c2cnc(Nc3ccc(S(=O)(=O)C4CCNCC4)cc3)nc2)c1)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C31H28F3N5O3S/c32-31(33,34)24-5-2-4-23(18-24)29(40)38-26-6-1-3-21(17-26)7-8-22-19-36-30(37-20-22)39-25-9-11-27(12-10-25)43(41,42)28-13-15-35-16-14-28/h1-12,17-20,28,35H,13-16H2,(H,38,40)(H,36,37,39)/b8-7+
InChIKeyJJNRAVSIPUFCDB-BQYQJAHWSA-N
XLogP6.19
TPSA113.08 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500607.66
LogP ≤ 56.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[3-[(E)-2-[2-(4-piperidin-4-ylsulfonylanilino)pyrimidin-5-yl]ethenyl]phenyl]-3-(trifluoromethyl)benzamide?
The IUPAC name of N-[3-[(E)-2-[2-(4-piperidin-4-ylsulfonylanilino)pyrimidin-5-yl]ethenyl]phenyl]-3-(trifluoromethyl)benzamide (CID 16662965) is N-[3-[(E)-2-[2-(4-piperidin-4-ylsulfonylanilino)pyrimidin-5-yl]ethenyl]phenyl]-3-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[3-[(E)-2-[2-(4-piperidin-4-ylsulfonylanilino)pyrimidin-5-yl]ethenyl]phenyl]-3-(trifluoromethyl)benzamide?
The canonical SMILES for N-[3-[(E)-2-[2-(4-piperidin-4-ylsulfonylanilino)pyrimidin-5-yl]ethenyl]phenyl]-3-(trifluoromethyl)benzamide is O=C(Nc1cccc(/C=C/c2cnc(Nc3ccc(S(=O)(=O)C4CCNCC4)cc3)nc2)c1)c1cccc(C(F)(F)F)c1.
What is the InChIKey of N-[3-[(E)-2-[2-(4-piperidin-4-ylsulfonylanilino)pyrimidin-5-yl]ethenyl]phenyl]-3-(trifluoromethyl)benzamide?
The InChIKey is JJNRAVSIPUFCDB-BQYQJAHWSA-N. The full InChI is InChI=1S/C31H28F3N5O3S/c32-31(33,34)24-5-2-4-23(18-24)29(40)38-26-6-1-3-21(17-26)7-8-22-19-36-30(37-20-22)39-25-9-11-27(12-10-25)43(41,42)28-13-15-35-16-14-28/h1-12,17-20,28,35H,13-16H2,(H,38,40)(H,36,37,39)/b8-7+.
What are the key properties of N-[3-[(E)-2-[2-(4-piperidin-4-ylsulfonylanilino)pyrimidin-5-yl]ethenyl]phenyl]-3-(trifluoromethyl)benzamide?
N-[3-[(E)-2-[2-(4-piperidin-4-ylsulfonylanilino)pyrimidin-5-yl]ethenyl]phenyl]-3-(trifluoromethyl)benzamide has a molecular weight of 607.66 g/mol, XLogP of 6.19, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(E)-2-[2-(4-piperidin-4-ylsulfonylanilino)pyrimidin-5-yl]ethenyl]phenyl]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 16662965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).