2-chloro-N-[2-[4-[2-(1-oxidopyrrolidin-1-ium-1-yl)ethoxy]anilino]pyrimidin-5-yl]-5-[[3-(trifluoromethyl)benzoyl]amino]benzamide

C31H28ClF3N6O4 — CID 24962908

IUPAC2-chloro-N-[2-[4-[2-(1-oxidopyrrolidin-1-ium-1-yl)ethoxy]anilino]pyrimidin-5-yl]-5-[[3-(trifluoromethyl)benzoyl]amino]benzamide
SMILESO=C(Nc1ccc(Cl)c(C(=O)Nc2cnc(Nc3ccc(OCC[N+]4([O-])CCCC4)cc3)nc2)c1)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C31H28ClF3N6O4/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/h3-11,16-19H,1-2,12-15H2,(H,38,42)(H,39,43)(H,36,37,40)
InChIKeyNBTRYOSFDQWDSD-UHFFFAOYSA-N
MW641.05 g/mol
LogP6.88
Rot. Bonds10

About 2-chloro-N-[2-[4-[2-(1-oxidopyrrolidin-1-ium-1-yl)ethoxy]anilino]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 (PubChem CID 24962908) has the molecular formula C31H28ClF3N6O4 and a molecular weight of 641.05 g/mol. Its IUPAC name is 2-chloro-N-[2-[4-[2-(1-oxidopyrrolidin-1-ium-1-yl)ethoxy]anilino]pyrimidin-5-yl]-5-[[3-(trifluoromethyl)benzoyl]amino]benzamide.

Molecular Properties

Compound Name2-chloro-N-[2-[4-[2-(1-oxidopyrrolidin-1-ium-1-yl)ethoxy]anilino]pyrimidin-5-yl]-5-[[3-(trifluoromethyl)benzoyl]amino]benzamide
PubChem CID24962908
Molecular FormulaC31H28ClF3N6O4
Molecular Weight641.05 g/mol
Exact Mass640.18
IUPAC Name2-chloro-N-[2-[4-[2-(1-oxidopyrrolidin-1-ium-1-yl)ethoxy]anilino]pyrimidin-5-yl]-5-[[3-(trifluoromethyl)benzoyl]amino]benzamide
SMILESO=C(Nc1ccc(Cl)c(C(=O)Nc2cnc(Nc3ccc(OCC[N+]4([O-])CCCC4)cc3)nc2)c1)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C31H28ClF3N6O4/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/h3-11,16-19H,1-2,12-15H2,(H,38,42)(H,39,43)(H,36,37,40)
InChIKeyNBTRYOSFDQWDSD-UHFFFAOYSA-N
XLogP6.88
TPSA128.30 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500641.05
LogP ≤ 56.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[2-[4-[2-(1-oxidopyrrolidin-1-ium-1-yl)ethoxy]anilino]pyrimidin-5-yl]-5-[[3-(trifluoromethyl)benzoyl]amino]benzamide?
The IUPAC name of 2-chloro-N-[2-[4-[2-(1-oxidopyrrolidin-1-ium-1-yl)ethoxy]anilino]pyrimidin-5-yl]-5-[[3-(trifluoromethyl)benzoyl]amino]benzamide (CID 24962908) is 2-chloro-N-[2-[4-[2-(1-oxidopyrrolidin-1-ium-1-yl)ethoxy]anilino]pyrimidin-5-yl]-5-[[3-(trifluoromethyl)benzoyl]amino]benzamide.
What is the SMILES notation for 2-chloro-N-[2-[4-[2-(1-oxidopyrrolidin-1-ium-1-yl)ethoxy]anilino]pyrimidin-5-yl]-5-[[3-(trifluoromethyl)benzoyl]amino]benzamide?
The canonical SMILES for 2-chloro-N-[2-[4-[2-(1-oxidopyrrolidin-1-ium-1-yl)ethoxy]anilino]pyrimidin-5-yl]-5-[[3-(trifluoromethyl)benzoyl]amino]benzamide is O=C(Nc1ccc(Cl)c(C(=O)Nc2cnc(Nc3ccc(OCC[N+]4([O-])CCCC4)cc3)nc2)c1)c1cccc(C(F)(F)F)c1.
What is the InChIKey of 2-chloro-N-[2-[4-[2-(1-oxidopyrrolidin-1-ium-1-yl)ethoxy]anilino]pyrimidin-5-yl]-5-[[3-(trifluoromethyl)benzoyl]amino]benzamide?
The InChIKey is NBTRYOSFDQWDSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H28ClF3N6O4/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/h3-11,16-19H,1-2,12-15H2,(H,38,42)(H,39,43)(H,36,37,40).
What are the key properties of 2-chloro-N-[2-[4-[2-(1-oxidopyrrolidin-1-ium-1-yl)ethoxy]anilino]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 has a molecular weight of 641.05 g/mol, XLogP of 6.88, 10 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-[2-(1-oxidopyrrolidin-1-ium-1-yl)ethoxy]anilino]pyrimidin-5-yl]-5-[[3-(trifluoromethyl)benzoyl]amino]benzamide is sourced from PubChem (CID 24962908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).