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

C31H27ClF3N5O3S — CID 16662654

IUPACN-[4-chloro-3-[(E)-2-[2-(4-piperidin-4-ylsulfonylanilino)pyrimidin-5-yl]ethenyl]phenyl]-3-(trifluoromethyl)benzamide
SMILESO=C(Nc1ccc(Cl)c(/C=C/c2cnc(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)/b5-4+
InChIKeyHOXQYPNWNXCBDH-SNAWJCMRSA-N
MW642.10 g/mol
LogP6.84
Rot. Bonds8

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

N-[4-chloro-3-[(E)-2-[2-(4-piperidin-4-ylsulfonylanilino)pyrimidin-5-yl]ethenyl]phenyl]-3-(trifluoromethyl)benzamide (PubChem CID 16662654) has the molecular formula C31H27ClF3N5O3S and a molecular weight of 642.10 g/mol. Its IUPAC name is N-[4-chloro-3-[(E)-2-[2-(4-piperidin-4-ylsulfonylanilino)pyrimidin-5-yl]ethenyl]phenyl]-3-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[4-chloro-3-[(E)-2-[2-(4-piperidin-4-ylsulfonylanilino)pyrimidin-5-yl]ethenyl]phenyl]-3-(trifluoromethyl)benzamide
PubChem CID16662654
Molecular FormulaC31H27ClF3N5O3S
Molecular Weight642.10 g/mol
Exact Mass641.15
IUPAC NameN-[4-chloro-3-[(E)-2-[2-(4-piperidin-4-ylsulfonylanilino)pyrimidin-5-yl]ethenyl]phenyl]-3-(trifluoromethyl)benzamide
SMILESO=C(Nc1ccc(Cl)c(/C=C/c2cnc(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)/b5-4+
InChIKeyHOXQYPNWNXCBDH-SNAWJCMRSA-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

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Frequently Asked Questions

What is the IUPAC name of N-[4-chloro-3-[(E)-2-[2-(4-piperidin-4-ylsulfonylanilino)pyrimidin-5-yl]ethenyl]phenyl]-3-(trifluoromethyl)benzamide?
The IUPAC name of N-[4-chloro-3-[(E)-2-[2-(4-piperidin-4-ylsulfonylanilino)pyrimidin-5-yl]ethenyl]phenyl]-3-(trifluoromethyl)benzamide (CID 16662654) is N-[4-chloro-3-[(E)-2-[2-(4-piperidin-4-ylsulfonylanilino)pyrimidin-5-yl]ethenyl]phenyl]-3-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[4-chloro-3-[(E)-2-[2-(4-piperidin-4-ylsulfonylanilino)pyrimidin-5-yl]ethenyl]phenyl]-3-(trifluoromethyl)benzamide?
The canonical SMILES for N-[4-chloro-3-[(E)-2-[2-(4-piperidin-4-ylsulfonylanilino)pyrimidin-5-yl]ethenyl]phenyl]-3-(trifluoromethyl)benzamide is O=C(Nc1ccc(Cl)c(/C=C/c2cnc(Nc3ccc(S(=O)(=O)C4CCNCC4)cc3)nc2)c1)c1cccc(C(F)(F)F)c1.
What is the InChIKey of N-[4-chloro-3-[(E)-2-[2-(4-piperidin-4-ylsulfonylanilino)pyrimidin-5-yl]ethenyl]phenyl]-3-(trifluoromethyl)benzamide?
The InChIKey is HOXQYPNWNXCBDH-SNAWJCMRSA-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)/b5-4+.
What are the key properties of N-[4-chloro-3-[(E)-2-[2-(4-piperidin-4-ylsulfonylanilino)pyrimidin-5-yl]ethenyl]phenyl]-3-(trifluoromethyl)benzamide?
N-[4-chloro-3-[(E)-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-[(E)-2-[2-(4-piperidin-4-ylsulfonylanilino)pyrimidin-5-yl]ethenyl]phenyl]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 16662654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).