2-chloro-N-[2-(4-methoxyanilino)pyrimidin-5-yl]-5-[[3-(trifluoromethyl)benzoyl]amino]benzamide;2-chloro-N-[2-[4-[2-(1-oxidopyrrolidin-1-ium-1-yl)ethoxy]anilino]pyrimidin-5-yl]-5-[[3-(trifluoromethyl)benzoyl]amino]benzamide;N-[2-chloro-5-[[3-(trifluoromethyl)benzoyl]amino]phenyl]-2-(pyridin-3-ylamino)pyrimidine-5-carboxamide;N-[2-chloro-5-[[3-(trifluoromethyl)benzoyl]amino]phenyl]-2-[3-(2-pyrrolidin-1-ylethoxy)anilino]pyrimidine-5-carboxamide

C112H91Cl4F12N23O12 — CID 161385840

About 2-chloro-N-[2-(4-methoxyanilino)pyrimidin-5-yl]-5-[[3-(trifluoromethyl)benzoyl]amino]benzamide;2-chloro-N-[2-[4-[2-(1-oxidopyrrolidin-1-ium-1-yl)ethoxy]anilino]pyrimidin-5-yl]-5-[[3-(trifluoromethyl)benzoyl]amino]benzamide;N-[2-chloro-5-[[3-(trifluoromethyl)benzoyl]amino]phenyl]-2-(pyridin-3-ylamino)pyrimidine-5-carboxamide;N-[2-chloro-5-[[3-(trifluoromethyl)benzoyl]amino]phenyl]-2-[3-(2-pyrrolidin-1-ylethoxy)anilino]pyrimidine-5-carboxamide

2-chloro-N-[2-(4-methoxyanilino)pyrimidin-5-yl]-5-[[3-(trifluoromethyl)benzoyl]amino]benzamide;2-chloro-N-[2-[4-[2-(1-oxidopyrrolidin-1-ium-1-yl)ethoxy]anilino]pyrimidin-5-yl]-5-[[3-(trifluoromethyl)benzoyl]amino]benzamide;N-[2-chloro-5-[[3-(trifluoromethyl)benzoyl]amino]phenyl]-2-(pyridin-3-ylamino)pyrimidine-5-carboxamide;N-[2-chloro-5-[[3-(trifluoromethyl)benzoyl]amino]phenyl]-2-[3-(2-pyrrolidin-1-ylethoxy)anilino]pyrimidine-5-carboxamide (PubChem CID 161385840) has the molecular formula C112H91Cl4F12N23O12 and a molecular weight of 2320.90 g/mol. Its IUPAC name is 2-chloro-N-[2-(4-methoxyanilino)pyrimidin-5-yl]-5-[[3-(trifluoromethyl)benzoyl]amino]benzamide;2-chloro-N-[2-[4-[2-(1-oxidopyrrolidin-1-ium-1-yl)ethoxy]anilino]pyrimidin-5-yl]-5-[[3-(trifluoromethyl)benzoyl]amino]benzamide;N-[2-chloro-5-[[3-(trifluoromethyl)benzoyl]amino]phenyl]-2-(pyridin-3-ylamino)pyrimidine-5-carboxamide;N-[2-chloro-5-[[3-(trifluoromethyl)benzoyl]amino]phenyl]-2-[3-(2-pyrrolidin-1-ylethoxy)anilino]pyrimidine-5-carboxamide.

Molecular Properties

• Compound Name: 2-chloro-N-[2-(4-methoxyanilino)pyrimidin-5-yl]-5-[[3-(trifluoromethyl)benzoyl]amino]benzamide;2-chloro-N-[2-[4-[2-(1-oxidopyrrolidin-1-ium-1-yl)ethoxy]anilino]pyrimidin-5-yl]-5-[[3-(trifluoromethyl)benzoyl]amino]benzamide;N-[2-chloro-5-[[3-(trifluoromethyl)benzoyl]amino]phenyl]-2-(pyridin-3-ylamino)pyrimidine-5-carboxamide;N-[2-chloro-5-[[3-(trifluoromethyl)benzoyl]amino]phenyl]-2-[3-(2-pyrrolidin-1-ylethoxy)anilino]pyrimidine-5-carboxamide
• PubChem CID: 161385840
• Molecular Formula: C112H91Cl4F12N23O12
• Molecular Weight: 2320.90 g/mol
• Exact Mass: 2317.58
• IUPAC Name: 2-chloro-N-[2-(4-methoxyanilino)pyrimidin-5-yl]-5-[[3-(trifluoromethyl)benzoyl]amino]benzamide;2-chloro-N-[2-[4-[2-(1-oxidopyrrolidin-1-ium-1-yl)ethoxy]anilino]pyrimidin-5-yl]-5-[[3-(trifluoromethyl)benzoyl]amino]benzamide;N-[2-chloro-5-[[3-(trifluoromethyl)benzoyl]amino]phenyl]-2-(pyridin-3-ylamino)pyrimidine-5-carboxamide;N-[2-chloro-5-[[3-(trifluoromethyl)benzoyl]amino]phenyl]-2-[3-(2-pyrrolidin-1-ylethoxy)anilino]pyrimidine-5-carboxamide
• SMILES: COc1ccc(Nc2ncc(NC(=O)c3cc(NC(=O)c4cccc(C(F)(F)F)c4)ccc3Cl)cn2)cc1.O=C(Nc1ccc(Cl)c(C(=O)Nc2cnc(Nc3ccc(OCC[N+]4([O-])CCCC4)cc3)nc2)c1)c1cccc(C(F)(F)F)c1.O=C(Nc1ccc(Cl)c(NC(=O)c2cnc(Nc3cccc(OCCN4CCCC4)c3)nc2)c1)c1cccc(C(F)(F)F)c1.O=C(Nc1ccc(Cl)c(NC(=O)c2cnc(Nc3cccnc3)nc2)c1)c1cccc(C(F)(F)F)c1
• InChI: InChI=1S/C31H28ClF3N6O4.C31H28ClF3N6O3.C26H19ClF3N5O3.C24H16ClF3N6O2/c32-27-11-8-23(38-28(42)20-4-3-5-21(16-20)31(33,34)35)17-26(27)29(43)39-24-18-36-30(37-19-24)40-22-6-9-25(10-7-22)45-15-14-41(44)12-1-2-13-41;32-26-10-9-24(38-28(42)20-5-3-6-22(15-20)31(33,34)35)17-27(26)40-29(43)21-18-36-30(37-19-21)39-23-7-4-8-25(16-23)44-14-13-41-11-1-2-12-41;1-38-20-8-5-17(6-9-20)35-25-31-13-19(14-32-25)34-24(37)21-12-18(7-10-22(21)27)33-23(36)15-3-2-4-16(11-15)26(28,29)30;25-19-7-6-17(32-21(35)14-3-1-4-16(9-14)24(26,27)28)10-20(19)34-22(36)15-11-30-23(31-12-15)33-18-5-2-8-29-13-18/h3-11,16-19H,1-2,12-15H2,(H,38,42)(H,39,43)(H,36,37,40);3-10,15-19H,1-2,11-14H2,(H,38,42)(H,40,43)(H,36,37,39);2-14H,1H3,(H,33,36)(H,34,37)(H,31,32,35);1-13H,(H,32,35)(H,34,36)(H,30,31,33)
• InChIKey: VSIHYKCRTQAXOH-UHFFFAOYSA-N
• XLogP: 25.95
• TPSA: 450.92 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 26
• Rotatable Bonds: 33
• Heavy Atoms: 163
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2320.90
LogP ≤ 5	25.95
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	26

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[2-(4-methoxyanilino)pyrimidin-5-yl]-5-[[3-(trifluoromethyl)benzoyl]amino]benzamide;2-chloro-N-[2-[4-[2-(1-oxidopyrrolidin-1-ium-1-yl)ethoxy]anilino]pyrimidin-5-yl]-5-[[3-(trifluoromethyl)benzoyl]amino]benzamide;N-[2-chloro-5-[[3-(trifluoromethyl)benzoyl]amino]phenyl]-2-(pyridin-3-ylamino)pyrimidine-5-carboxamide;N-[2-chloro-5-[[3-(trifluoromethyl)benzoyl]amino]phenyl]-2-[3-(2-pyrrolidin-1-ylethoxy)anilino]pyrimidine-5-carboxamide?

The IUPAC name of 2-chloro-N-[2-(4-methoxyanilino)pyrimidin-5-yl]-5-[[3-(trifluoromethyl)benzoyl]amino]benzamide;2-chloro-N-[2-[4-[2-(1-oxidopyrrolidin-1-ium-1-yl)ethoxy]anilino]pyrimidin-5-yl]-5-[[3-(trifluoromethyl)benzoyl]amino]benzamide;N-[2-chloro-5-[[3-(trifluoromethyl)benzoyl]amino]phenyl]-2-(pyridin-3-ylamino)pyrimidine-5-carboxamide;N-[2-chloro-5-[[3-(trifluoromethyl)benzoyl]amino]phenyl]-2-[3-(2-pyrrolidin-1-ylethoxy)anilino]pyrimidine-5-carboxamide (CID 161385840) is 2-chloro-N-[2-(4-methoxyanilino)pyrimidin-5-yl]-5-[[3-(trifluoromethyl)benzoyl]amino]benzamide;2-chloro-N-[2-[4-[2-(1-oxidopyrrolidin-1-ium-1-yl)ethoxy]anilino]pyrimidin-5-yl]-5-[[3-(trifluoromethyl)benzoyl]amino]benzamide;N-[2-chloro-5-[[3-(trifluoromethyl)benzoyl]amino]phenyl]-2-(pyridin-3-ylamino)pyrimidine-5-carboxamide;N-[2-chloro-5-[[3-(trifluoromethyl)benzoyl]amino]phenyl]-2-[3-(2-pyrrolidin-1-ylethoxy)anilino]pyrimidine-5-carboxamide.

What is the SMILES notation for 2-chloro-N-[2-(4-methoxyanilino)pyrimidin-5-yl]-5-[[3-(trifluoromethyl)benzoyl]amino]benzamide;2-chloro-N-[2-[4-[2-(1-oxidopyrrolidin-1-ium-1-yl)ethoxy]anilino]pyrimidin-5-yl]-5-[[3-(trifluoromethyl)benzoyl]amino]benzamide;N-[2-chloro-5-[[3-(trifluoromethyl)benzoyl]amino]phenyl]-2-(pyridin-3-ylamino)pyrimidine-5-carboxamide;N-[2-chloro-5-[[3-(trifluoromethyl)benzoyl]amino]phenyl]-2-[3-(2-pyrrolidin-1-ylethoxy)anilino]pyrimidine-5-carboxamide?

The canonical SMILES for 2-chloro-N-[2-(4-methoxyanilino)pyrimidin-5-yl]-5-[[3-(trifluoromethyl)benzoyl]amino]benzamide;2-chloro-N-[2-[4-[2-(1-oxidopyrrolidin-1-ium-1-yl)ethoxy]anilino]pyrimidin-5-yl]-5-[[3-(trifluoromethyl)benzoyl]amino]benzamide;N-[2-chloro-5-[[3-(trifluoromethyl)benzoyl]amino]phenyl]-2-(pyridin-3-ylamino)pyrimidine-5-carboxamide;N-[2-chloro-5-[[3-(trifluoromethyl)benzoyl]amino]phenyl]-2-[3-(2-pyrrolidin-1-ylethoxy)anilino]pyrimidine-5-carboxamide is COc1ccc(Nc2ncc(NC(=O)c3cc(NC(=O)c4cccc(C(F)(F)F)c4)ccc3Cl)cn2)cc1.O=C(Nc1ccc(Cl)c(C(=O)Nc2cnc(Nc3ccc(OCC[N+]4([O-])CCCC4)cc3)nc2)c1)c1cccc(C(F)(F)F)c1.O=C(Nc1ccc(Cl)c(NC(=O)c2cnc(Nc3cccc(OCCN4CCCC4)c3)nc2)c1)c1cccc(C(F)(F)F)c1.O=C(Nc1ccc(Cl)c(NC(=O)c2cnc(Nc3cccnc3)nc2)c1)c1cccc(C(F)(F)F)c1.

What is the InChIKey of 2-chloro-N-[2-(4-methoxyanilino)pyrimidin-5-yl]-5-[[3-(trifluoromethyl)benzoyl]amino]benzamide;2-chloro-N-[2-[4-[2-(1-oxidopyrrolidin-1-ium-1-yl)ethoxy]anilino]pyrimidin-5-yl]-5-[[3-(trifluoromethyl)benzoyl]amino]benzamide;N-[2-chloro-5-[[3-(trifluoromethyl)benzoyl]amino]phenyl]-2-(pyridin-3-ylamino)pyrimidine-5-carboxamide;N-[2-chloro-5-[[3-(trifluoromethyl)benzoyl]amino]phenyl]-2-[3-(2-pyrrolidin-1-ylethoxy)anilino]pyrimidine-5-carboxamide?

The InChIKey is VSIHYKCRTQAXOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H28ClF3N6O4.C31H28ClF3N6O3.C26H19ClF3N5O3.C24H16ClF3N6O2/c32-27-11-8-23(38-28(42)20-4-3-5-21(16-20)31(33,34)35)17-26(27)29(43)39-24-18-36-30(37-19-24)40-22-6-9-25(10-7-22)45-15-14-41(44)12-1-2-13-41;32-26-10-9-24(38-28(42)20-5-3-6-22(15-20)31(33,34)35)17-27(26)40-29(43)21-18-36-30(37-19-21)39-23-7-4-8-25(16-23)44-14-13-41-11-1-2-12-41;1-38-20-8-5-17(6-9-20)35-25-31-13-19(14-32-25)34-24(37)21-12-18(7-10-22(21)27)33-23(36)15-3-2-4-16(11-15)26(28,29)30;25-19-7-6-17(32-21(35)14-3-1-4-16(9-14)24(26,27)28)10-20(19)34-22(36)15-11-30-23(31-12-15)33-18-5-2-8-29-13-18/h3-11,16-19H,1-2,12-15H2,(H,38,42)(H,39,43)(H,36,37,40);3-10,15-19H,1-2,11-14H2,(H,38,42)(H,40,43)(H,36,37,39);2-14H,1H3,(H,33,36)(H,34,37)(H,31,32,35);1-13H,(H,32,35)(H,34,36)(H,30,31,33).

What are the key properties of 2-chloro-N-[2-(4-methoxyanilino)pyrimidin-5-yl]-5-[[3-(trifluoromethyl)benzoyl]amino]benzamide;2-chloro-N-[2-[4-[2-(1-oxidopyrrolidin-1-ium-1-yl)ethoxy]anilino]pyrimidin-5-yl]-5-[[3-(trifluoromethyl)benzoyl]amino]benzamide;N-[2-chloro-5-[[3-(trifluoromethyl)benzoyl]amino]phenyl]-2-(pyridin-3-ylamino)pyrimidine-5-carboxamide;N-[2-chloro-5-[[3-(trifluoromethyl)benzoyl]amino]phenyl]-2-[3-(2-pyrrolidin-1-ylethoxy)anilino]pyrimidine-5-carboxamide?

2-chloro-N-[2-(4-methoxyanilino)pyrimidin-5-yl]-5-[[3-(trifluoromethyl)benzoyl]amino]benzamide;2-chloro-N-[2-[4-[2-(1-oxidopyrrolidin-1-ium-1-yl)ethoxy]anilino]pyrimidin-5-yl]-5-[[3-(trifluoromethyl)benzoyl]amino]benzamide;N-[2-chloro-5-[[3-(trifluoromethyl)benzoyl]amino]phenyl]-2-(pyridin-3-ylamino)pyrimidine-5-carboxamide;N-[2-chloro-5-[[3-(trifluoromethyl)benzoyl]amino]phenyl]-2-[3-(2-pyrrolidin-1-ylethoxy)anilino]pyrimidine-5-carboxamide has a molecular weight of 2320.90 g/mol, XLogP of 25.95, 33 rotatable bonds, 12 hydrogen bond donors, and 26 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloro-N-[2-(4-methoxyanilino)pyrimidin-5-yl]-5-[[3-(trifluoromethyl)benzoyl]amino]benzamide;2-chloro-N-[2-[4-[2-(1-oxidopyrrolidin-1-ium-1-yl)ethoxy]anilino]pyrimidin-5-yl]-5-[[3-(trifluoromethyl)benzoyl]amino]benzamide;N-[2-chloro-5-[[3-(trifluoromethyl)benzoyl]amino]phenyl]-2-(pyridin-3-ylamino)pyrimidine-5-carboxamide;N-[2-chloro-5-[[3-(trifluoromethyl)benzoyl]amino]phenyl]-2-[3-(2-pyrrolidin-1-ylethoxy)anilino]pyrimidine-5-carboxamide is sourced from PubChem (CID 161385840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).