2-chloro-N-[2-[4-(4-methylpiperazine-1-carbonyl)anilino]pyrimidin-5-yl]-5-[[3-(trifluoromethyl)benzoyl]amino]benzamide

C31H27ClF3N7O3 — CID 24962187

IUPAC2-chloro-N-[2-[4-(4-methylpiperazine-1-carbonyl)anilino]pyrimidin-5-yl]-5-[[3-(trifluoromethyl)benzoyl]amino]benzamide
SMILESCN1CCN(C(=O)c2ccc(Nc3ncc(NC(=O)c4cc(NC(=O)c5cccc(C(F)(F)F)c5)ccc4Cl)cn3)cc2)CC1
InChIInChI=1S/C31H27ClF3N7O3/c1-41-11-13-42(14-12-41)29(45)19-5-7-22(8-6-19)40-30-36-17-24(18-37-30)39-28(44)25-16-23(9-10-26(25)32)38-27(43)20-3-2-4-21(15-20)31(33,34)35/h2-10,15-18H,11-14H2,1H3,(H,38,43)(H,39,44)(H,36,37,40)
InChIKeyBDWGAUZPRLBTIS-UHFFFAOYSA-N
MW638.05 g/mol
LogP5.78
Rot. Bonds7

About 2-chloro-N-[2-[4-(4-methylpiperazine-1-carbonyl)anilino]pyrimidin-5-yl]-5-[[3-(trifluoromethyl)benzoyl]amino]benzamide

2-chloro-N-[2-[4-(4-methylpiperazine-1-carbonyl)anilino]pyrimidin-5-yl]-5-[[3-(trifluoromethyl)benzoyl]amino]benzamide (PubChem CID 24962187) has the molecular formula C31H27ClF3N7O3 and a molecular weight of 638.05 g/mol. Its IUPAC name is 2-chloro-N-[2-[4-(4-methylpiperazine-1-carbonyl)anilino]pyrimidin-5-yl]-5-[[3-(trifluoromethyl)benzoyl]amino]benzamide.

Molecular Properties

Compound Name2-chloro-N-[2-[4-(4-methylpiperazine-1-carbonyl)anilino]pyrimidin-5-yl]-5-[[3-(trifluoromethyl)benzoyl]amino]benzamide
PubChem CID24962187
Molecular FormulaC31H27ClF3N7O3
Molecular Weight638.05 g/mol
Exact Mass637.18
IUPAC Name2-chloro-N-[2-[4-(4-methylpiperazine-1-carbonyl)anilino]pyrimidin-5-yl]-5-[[3-(trifluoromethyl)benzoyl]amino]benzamide
SMILESCN1CCN(C(=O)c2ccc(Nc3ncc(NC(=O)c4cc(NC(=O)c5cccc(C(F)(F)F)c5)ccc4Cl)cn3)cc2)CC1
InChIInChI=1S/C31H27ClF3N7O3/c1-41-11-13-42(14-12-41)29(45)19-5-7-22(8-6-19)40-30-36-17-24(18-37-30)39-28(44)25-16-23(9-10-26(25)32)38-27(43)20-3-2-4-21(15-20)31(33,34)35/h2-10,15-18H,11-14H2,1H3,(H,38,43)(H,39,44)(H,36,37,40)
InChIKeyBDWGAUZPRLBTIS-UHFFFAOYSA-N
XLogP5.78
TPSA119.56 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500638.05
LogP ≤ 55.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[2-[4-(4-methylpiperazine-1-carbonyl)anilino]pyrimidin-5-yl]-5-[[3-(trifluoromethyl)benzoyl]amino]benzamide?
The IUPAC name of 2-chloro-N-[2-[4-(4-methylpiperazine-1-carbonyl)anilino]pyrimidin-5-yl]-5-[[3-(trifluoromethyl)benzoyl]amino]benzamide (CID 24962187) is 2-chloro-N-[2-[4-(4-methylpiperazine-1-carbonyl)anilino]pyrimidin-5-yl]-5-[[3-(trifluoromethyl)benzoyl]amino]benzamide.
What is the SMILES notation for 2-chloro-N-[2-[4-(4-methylpiperazine-1-carbonyl)anilino]pyrimidin-5-yl]-5-[[3-(trifluoromethyl)benzoyl]amino]benzamide?
The canonical SMILES for 2-chloro-N-[2-[4-(4-methylpiperazine-1-carbonyl)anilino]pyrimidin-5-yl]-5-[[3-(trifluoromethyl)benzoyl]amino]benzamide is CN1CCN(C(=O)c2ccc(Nc3ncc(NC(=O)c4cc(NC(=O)c5cccc(C(F)(F)F)c5)ccc4Cl)cn3)cc2)CC1.
What is the InChIKey of 2-chloro-N-[2-[4-(4-methylpiperazine-1-carbonyl)anilino]pyrimidin-5-yl]-5-[[3-(trifluoromethyl)benzoyl]amino]benzamide?
The InChIKey is BDWGAUZPRLBTIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H27ClF3N7O3/c1-41-11-13-42(14-12-41)29(45)19-5-7-22(8-6-19)40-30-36-17-24(18-37-30)39-28(44)25-16-23(9-10-26(25)32)38-27(43)20-3-2-4-21(15-20)31(33,34)35/h2-10,15-18H,11-14H2,1H3,(H,38,43)(H,39,44)(H,36,37,40).
What are the key properties of 2-chloro-N-[2-[4-(4-methylpiperazine-1-carbonyl)anilino]pyrimidin-5-yl]-5-[[3-(trifluoromethyl)benzoyl]amino]benzamide?
2-chloro-N-[2-[4-(4-methylpiperazine-1-carbonyl)anilino]pyrimidin-5-yl]-5-[[3-(trifluoromethyl)benzoyl]amino]benzamide has a molecular weight of 638.05 g/mol, XLogP of 5.78, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[2-[4-(4-methylpiperazine-1-carbonyl)anilino]pyrimidin-5-yl]-5-[[3-(trifluoromethyl)benzoyl]amino]benzamide is sourced from PubChem (CID 24962187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).