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

C31H27ClF3N5O3S — CID 69442575

IUPACN-[4-chloro-3-[2-[2-(4-piperidin-4-ylsulfonylanilino)pyrimidin-5-yl]ethenyl]phenyl]-3-(trifluoromethyl)benzamide
SMILESO=C(Nc1ccc(Cl)c(C=Cc2cnc(Nc3ccc(S(=O)(=O)C4CCNCC4)cc3)nc2)c1)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C31H27ClF3N5O3S/c32-28-11-8-25(39-29(41)22-2-1-3-23(16-22)31(33,34)35)17-21(28)5-4-20-18-37-30(38-19-20)40-24-6-9-26(10-7-24)44(42,43)27-12-14-36-15-13-27/h1-11,16-19,27,36H,12-15H2,(H,39,41)(H,37,38,40)
InChIKeyHOXQYPNWNXCBDH-UHFFFAOYSA-N
MW642.10 g/mol
LogP6.84
Rot. Bonds8

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

N-[4-chloro-3-[2-[2-(4-piperidin-4-ylsulfonylanilino)pyrimidin-5-yl]ethenyl]phenyl]-3-(trifluoromethyl)benzamide (PubChem CID 69442575) has the molecular formula C31H27ClF3N5O3S and a molecular weight of 642.10 g/mol. Its IUPAC name is N-[4-chloro-3-[2-[2-(4-piperidin-4-ylsulfonylanilino)pyrimidin-5-yl]ethenyl]phenyl]-3-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[4-chloro-3-[2-[2-(4-piperidin-4-ylsulfonylanilino)pyrimidin-5-yl]ethenyl]phenyl]-3-(trifluoromethyl)benzamide
PubChem CID69442575
Molecular FormulaC31H27ClF3N5O3S
Molecular Weight642.10 g/mol
Exact Mass641.15
IUPAC NameN-[4-chloro-3-[2-[2-(4-piperidin-4-ylsulfonylanilino)pyrimidin-5-yl]ethenyl]phenyl]-3-(trifluoromethyl)benzamide
SMILESO=C(Nc1ccc(Cl)c(C=Cc2cnc(Nc3ccc(S(=O)(=O)C4CCNCC4)cc3)nc2)c1)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C31H27ClF3N5O3S/c32-28-11-8-25(39-29(41)22-2-1-3-23(16-22)31(33,34)35)17-21(28)5-4-20-18-37-30(38-19-20)40-24-6-9-26(10-7-24)44(42,43)27-12-14-36-15-13-27/h1-11,16-19,27,36H,12-15H2,(H,39,41)(H,37,38,40)
InChIKeyHOXQYPNWNXCBDH-UHFFFAOYSA-N
XLogP6.84
TPSA113.08 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500642.10
LogP ≤ 56.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze N-[4-chloro-3-[2-[2-(4-piperidin-4-ylsulfonylanilino)pyrimidin-5-yl]ethenyl]phenyl]-3-(trifluoromethyl)benzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-(4-piperidin-4-ylsulfonylphenyl)-5-[2-[3-(trifluoromethyl)phenyl]ethenyl]pyrimidin-2-amine
CID 69441709
4-[(E)-2-[2-(4-piperidin-4-ylsulfonylanilino)pyrimidin-5-yl]ethenyl]-1,3-dihydroindol-2-one
CID 58901784
N-[4-chloro-3-[2-[2-(4-piperidin-4-ylsulfonylanilino)pyrimidin-5-yl]acetyl]phenyl]-4-methoxybenzamide
CID 123209284
N-[3-[(E)-2-[2-[4-[4-(ethylamino)butan-2-ylsulfonyl]anilino]pyrimidin-5-yl]ethenyl]phenyl]-3-(trifluoromethyl)benzamide
CID 162604894
N-[4-chloro-3-[2-[2-(4-hydroxyanilino)pyrimidin-5-yl]acetyl]phenyl]-3-(trifluoromethyl)benzamide
CID 123289085
4-[(E)-2-[2-(4-piperidin-4-ylsulfonylanilino)pyrimidin-5-yl]ethenyl]-1,3-dihydroindol-2-one;hydrochloride
CID 69443724
2-chloro-N-[2-(pyridin-3-ylamino)pyrimidin-5-yl]-5-[[3-(trifluoromethyl)benzoyl]amino]benzamide
CID 24961098
2-(4-chloroanilino)-N-[3-(trifluoromethyl)phenyl]pyrimidine-5-carboxamide
CID 109268891
N-(4-chloro-3-formylphenyl)-3-(trifluoromethyl)benzamide;ethyl 3-[[5-(methylamino)pyrimidin-2-yl]amino]benzoate
CID 143609632
3-[[3-(trifluoromethyl)phenyl]carbamoyl]benzenesulfonyl chloride
CID 16788394
N-[3-[chloro-[2-[4-(3-pyrrolidin-1-ylpropylsulfonyl)anilino]pyrimidin-5-yl]carbamoyl]phenyl]-3-(trifluoromethyl)benzamide
CID 87396640
2-chloro-N-(2-cyclopropyl-1,3-thiazol-5-yl)-5-[[3-(trifluoromethyl)benzoyl]amino]benzamide
CID 44562061

Frequently Asked Questions

What is the IUPAC name of N-[4-chloro-3-[2-[2-(4-piperidin-4-ylsulfonylanilino)pyrimidin-5-yl]ethenyl]phenyl]-3-(trifluoromethyl)benzamide?
The IUPAC name of N-[4-chloro-3-[2-[2-(4-piperidin-4-ylsulfonylanilino)pyrimidin-5-yl]ethenyl]phenyl]-3-(trifluoromethyl)benzamide (CID 69442575) is N-[4-chloro-3-[2-[2-(4-piperidin-4-ylsulfonylanilino)pyrimidin-5-yl]ethenyl]phenyl]-3-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[4-chloro-3-[2-[2-(4-piperidin-4-ylsulfonylanilino)pyrimidin-5-yl]ethenyl]phenyl]-3-(trifluoromethyl)benzamide?
The canonical SMILES for N-[4-chloro-3-[2-[2-(4-piperidin-4-ylsulfonylanilino)pyrimidin-5-yl]ethenyl]phenyl]-3-(trifluoromethyl)benzamide is O=C(Nc1ccc(Cl)c(C=Cc2cnc(Nc3ccc(S(=O)(=O)C4CCNCC4)cc3)nc2)c1)c1cccc(C(F)(F)F)c1.
What is the InChIKey of N-[4-chloro-3-[2-[2-(4-piperidin-4-ylsulfonylanilino)pyrimidin-5-yl]ethenyl]phenyl]-3-(trifluoromethyl)benzamide?
The InChIKey is HOXQYPNWNXCBDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H27ClF3N5O3S/c32-28-11-8-25(39-29(41)22-2-1-3-23(16-22)31(33,34)35)17-21(28)5-4-20-18-37-30(38-19-20)40-24-6-9-26(10-7-24)44(42,43)27-12-14-36-15-13-27/h1-11,16-19,27,36H,12-15H2,(H,39,41)(H,37,38,40).
What are the key properties of N-[4-chloro-3-[2-[2-(4-piperidin-4-ylsulfonylanilino)pyrimidin-5-yl]ethenyl]phenyl]-3-(trifluoromethyl)benzamide?
N-[4-chloro-3-[2-[2-(4-piperidin-4-ylsulfonylanilino)pyrimidin-5-yl]ethenyl]phenyl]-3-(trifluoromethyl)benzamide has a molecular weight of 642.10 g/mol, XLogP of 6.84, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-chloro-3-[2-[2-(4-piperidin-4-ylsulfonylanilino)pyrimidin-5-yl]ethenyl]phenyl]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 69442575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).